tert-butyl (2S)-2-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate

C42H55ClN8O4 — CID 159100705

IUPACtert-butyl (2S)-2-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
SMILESCc1nc2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)nn2c(-c2ccccc2)c1C.Cc1nc2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)nn2c(Cl)c1C
InChIInChI=1S/C24H30N4O2.C18H25ClN4O2/c1-16-17(2)25-21-15-19(26-28(21)22(16)18-11-7-6-8-12-18)20-13-9-10-14-27(20)23(29)30-24(3,4)5;1-11-12(2)20-15-10-13(21-23(15)16(11)19)14-8-6-7-9-22(14)17(24)25-18(3,4)5/h6-8,11-12,15,20H,9-10,13-14H2,1-5H3;10,14H,6-9H2,1-5H3/t20-;14-/m00/s1
InChIKeyKDFWMHPAMNMHBH-QUJONECCSA-N
MW771.41 g/mol
LogP9.94
Rot. Bonds3

About tert-butyl (2S)-2-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate

tert-butyl (2S)-2-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate (PubChem CID 159100705) has the molecular formula C42H55ClN8O4 and a molecular weight of 771.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
PubChem CID159100705
Molecular FormulaC42H55ClN8O4
Molecular Weight771.41 g/mol
Exact Mass770.40
IUPAC Nametert-butyl (2S)-2-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
SMILESCc1nc2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)nn2c(-c2ccccc2)c1C.Cc1nc2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)nn2c(Cl)c1C
InChIInChI=1S/C24H30N4O2.C18H25ClN4O2/c1-16-17(2)25-21-15-19(26-28(21)22(16)18-11-7-6-8-12-18)20-13-9-10-14-27(20)23(29)30-24(3,4)5;1-11-12(2)20-15-10-13(21-23(15)16(11)19)14-8-6-7-9-22(14)17(24)25-18(3,4)5/h6-8,11-12,15,20H,9-10,13-14H2,1-5H3;10,14H,6-9H2,1-5H3/t20-;14-/m00/s1
InChIKeyKDFWMHPAMNMHBH-QUJONECCSA-N
XLogP9.94
TPSA119.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.41
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2S)-2-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[2-(3-Chlorophenyl)-5-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]ethanone
CID 44602405
US10023570, Example 337
CID 124200065
US10023570, Example 325
CID 124200115
US10844067, Example 29
CID 137249624
Tert-butyl 4-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
CID 56669007
Tert-butyl 4-[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
CID 56682267
5-{7-(2-chloro-4-pyridyl)-8-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo[4,3-c]pyrimidin-5-yl}-2-(tert-butoxycarbonyl)-(1R)-2,5-diaza-bicyclo[2.2.1]heptane
CID 20816915
Tert-butyl 4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 44519017
tert-Butyl 4-(4-(3-(2-chloro-3,6-difluorobenzyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-5-yl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 58514886
tert-butyl (1S)-5-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59106046
tert-Butyl 4-[3-(2-chloropyrid-4-yl)-2-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate
CID 59406966
Tert-butyl 4-[2-[4-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate
CID 71038230

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate (CID 159100705) is tert-butyl (2S)-2-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate is Cc1nc2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)nn2c(-c2ccccc2)c1C.Cc1nc2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)nn2c(Cl)c1C.
What is the InChIKey of tert-butyl (2S)-2-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate?
The InChIKey is KDFWMHPAMNMHBH-QUJONECCSA-N. The full InChI is InChI=1S/C24H30N4O2.C18H25ClN4O2/c1-16-17(2)25-21-15-19(26-28(21)22(16)18-11-7-6-8-12-18)20-13-9-10-14-27(20)23(29)30-24(3,4)5;1-11-12(2)20-15-10-13(21-23(15)16(11)19)14-8-6-7-9-22(14)17(24)25-18(3,4)5/h6-8,11-12,15,20H,9-10,13-14H2,1-5H3;10,14H,6-9H2,1-5H3/t20-;14-/m00/s1.
What are the key properties of tert-butyl (2S)-2-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate?
tert-butyl (2S)-2-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate has a molecular weight of 771.41 g/mol, XLogP of 9.94, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(7-chloro-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 159100705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).