tert-butyl N-[(3R)-1-[2-[(4-chlorophenyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate

C23H28ClN5O2 — CID 140747930

IUPACtert-butyl N-[(3R)-1-[2-[(4-chlorophenyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate
SMILESCc1cc(N2CC[C@@H](NC(=O)OC(C)(C)C)C2)n2nc(Cc3ccc(Cl)cc3)cc2n1
InChIInChI=1S/C23H28ClN5O2/c1-15-11-21(28-10-9-18(14-28)26-22(30)31-23(2,3)4)29-20(25-15)13-19(27-29)12-16-5-7-17(24)8-6-16/h5-8,11,13,18H,9-10,12,14H2,1-4H3,(H,26,30)/t18-/m1/s1
InChIKeyUKFUDTUAJVSBLI-GOSISDBHSA-N
MW441.96 g/mol
LogP4.39
Rot. Bonds4

About tert-butyl N-[(3R)-1-[2-[(4-chlorophenyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[2-[(4-chlorophenyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate (PubChem CID 140747930) has the molecular formula C23H28ClN5O2 and a molecular weight of 441.96 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[2-[(4-chlorophenyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[2-[(4-chlorophenyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate
PubChem CID140747930
Molecular FormulaC23H28ClN5O2
Molecular Weight441.96 g/mol
Exact Mass441.19
IUPAC Nametert-butyl N-[(3R)-1-[2-[(4-chlorophenyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate
SMILESCc1cc(N2CC[C@@H](NC(=O)OC(C)(C)C)C2)n2nc(Cc3ccc(Cl)cc3)cc2n1
InChIInChI=1S/C23H28ClN5O2/c1-15-11-21(28-10-9-18(14-28)26-22(30)31-23(2,3)4)29-20(25-15)13-19(27-29)12-16-5-7-17(24)8-6-16/h5-8,11,13,18H,9-10,12,14H2,1-4H3,(H,26,30)/t18-/m1/s1
InChIKeyUKFUDTUAJVSBLI-GOSISDBHSA-N
XLogP4.39
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
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tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate
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tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
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tert-butyl N-[(3R)-1-(2-methyl-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 165092295
tert-butyl N-[1-[3-(3,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate
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tert-butyl N-[1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 44607634
tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)piperidin-4-yl]carbamate
CID 51119765
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[2-[(4-chlorophenyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[2-[(4-chlorophenyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate (CID 140747930) is tert-butyl N-[(3R)-1-[2-[(4-chlorophenyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[2-[(4-chlorophenyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[2-[(4-chlorophenyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate is Cc1cc(N2CC[C@@H](NC(=O)OC(C)(C)C)C2)n2nc(Cc3ccc(Cl)cc3)cc2n1.
What is the InChIKey of tert-butyl N-[(3R)-1-[2-[(4-chlorophenyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is UKFUDTUAJVSBLI-GOSISDBHSA-N. The full InChI is InChI=1S/C23H28ClN5O2/c1-15-11-21(28-10-9-18(14-28)26-22(30)31-23(2,3)4)29-20(25-15)13-19(27-29)12-16-5-7-17(24)8-6-16/h5-8,11,13,18H,9-10,12,14H2,1-4H3,(H,26,30)/t18-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[2-[(4-chlorophenyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[2-[(4-chlorophenyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 441.96 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[2-[(4-chlorophenyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 140747930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).