5-tert-butyl-3-(2-chlorophenyl)-2-methyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine

C21H25ClN4 — CID 4970854

IUPAC5-tert-butyl-3-(2-chlorophenyl)-2-methyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine
SMILESCc1nn2c(N3CCCC3)cc(C(C)(C)C)nc2c1-c1ccccc1Cl
InChIInChI=1S/C21H25ClN4/c1-14-19(15-9-5-6-10-16(15)22)20-23-17(21(2,3)4)13-18(26(20)24-14)25-11-7-8-12-25/h5-6,9-10,13H,7-8,11-12H2,1-4H3
InChIKeyNTQCZNJWAGSSRC-UHFFFAOYSA-N
MW368.91 g/mol
LogP5.26
Rot. Bonds2

About 5-tert-butyl-3-(2-chlorophenyl)-2-methyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine

5-tert-butyl-3-(2-chlorophenyl)-2-methyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 4970854) has the molecular formula C21H25ClN4 and a molecular weight of 368.91 g/mol. Its IUPAC name is 5-tert-butyl-3-(2-chlorophenyl)-2-methyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-tert-butyl-3-(2-chlorophenyl)-2-methyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine
PubChem CID4970854
Molecular FormulaC21H25ClN4
Molecular Weight368.91 g/mol
Exact Mass368.18
IUPAC Name5-tert-butyl-3-(2-chlorophenyl)-2-methyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine
SMILESCc1nn2c(N3CCCC3)cc(C(C)(C)C)nc2c1-c1ccccc1Cl
InChIInChI=1S/C21H25ClN4/c1-14-19(15-9-5-6-10-16(15)22)20-23-17(21(2,3)4)13-18(26(20)24-14)25-11-7-8-12-25/h5-6,9-10,13H,7-8,11-12H2,1-4H3
InChIKeyNTQCZNJWAGSSRC-UHFFFAOYSA-N
XLogP5.26
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.91
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-tert-butyl-3-(2-chlorophenyl)-7-(3,5-dimethylpyrazol-1-yl)-2-methylpyrazolo[1,5-a]pyrimidine
CID 4971379
5-tert-butyl-3-(2-chlorophenyl)-N-(2-methoxyethyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4870041
7-chloro-3-(2-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine
CID 4908382
5-tert-butyl-N-(4-butylphenyl)-3-(2-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4893673
5-tert-butyl-3-(4-chlorophenyl)-7-(3,5-dimethylpyrazol-1-yl)-2-methylpyrazolo[1,5-a]pyrimidine
CID 3818168
7-(4-benzylpiperazin-1-yl)-5-tert-butyl-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine
CID 4972048
3-(2-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 20895270
3-(2-chlorophenyl)-5-methyl-7-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 20895257
3-(2-chlorophenyl)-2-methyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 137481079
5-tert-butyl-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine
CID 4894193
2-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3,5-diphenylpyrazolo[1,5-a]pyrimidine
CID 7596250
5,7-dichloro-6-(2-chlorophenyl)-2,3-dimethylpyrazolo[1,5-a]pyrimidine
CID 104621709

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(2-chlorophenyl)-2-methyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-tert-butyl-3-(2-chlorophenyl)-2-methyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine (CID 4970854) is 5-tert-butyl-3-(2-chlorophenyl)-2-methyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-tert-butyl-3-(2-chlorophenyl)-2-methyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-tert-butyl-3-(2-chlorophenyl)-2-methyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine is Cc1nn2c(N3CCCC3)cc(C(C)(C)C)nc2c1-c1ccccc1Cl.
What is the InChIKey of 5-tert-butyl-3-(2-chlorophenyl)-2-methyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine?
The InChIKey is NTQCZNJWAGSSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4/c1-14-19(15-9-5-6-10-16(15)22)20-23-17(21(2,3)4)13-18(26(20)24-14)25-11-7-8-12-25/h5-6,9-10,13H,7-8,11-12H2,1-4H3.
What are the key properties of 5-tert-butyl-3-(2-chlorophenyl)-2-methyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine?
5-tert-butyl-3-(2-chlorophenyl)-2-methyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 368.91 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(2-chlorophenyl)-2-methyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4970854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).