5-chloro-6-[(3-chlorophenyl)methyl]-7-(2,2-dimethylpropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C19H20Cl2N4O2 — CID 76852216

IUPAC5-chloro-6-[(3-chlorophenyl)methyl]-7-(2,2-dimethylpropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCC(C)(C)CNc1c(Cc2cccc(Cl)c2)c(Cl)nc2c(C(=O)O)cnn12
InChIInChI=1S/C19H20Cl2N4O2/c1-19(2,3)10-22-16-13(8-11-5-4-6-12(20)7-11)15(21)24-17-14(18(26)27)9-23-25(16)17/h4-7,9,22H,8,10H2,1-3H3,(H,26,27)
InChIKeyOXLCNYVSQMZFKV-UHFFFAOYSA-N
MW407.30 g/mol
LogP4.78
Rot. Bonds5

About 5-chloro-6-[(3-chlorophenyl)methyl]-7-(2,2-dimethylpropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-chloro-6-[(3-chlorophenyl)methyl]-7-(2,2-dimethylpropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 76852216) has the molecular formula C19H20Cl2N4O2 and a molecular weight of 407.30 g/mol. Its IUPAC name is 5-chloro-6-[(3-chlorophenyl)methyl]-7-(2,2-dimethylpropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-[(3-chlorophenyl)methyl]-7-(2,2-dimethylpropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID76852216
Molecular FormulaC19H20Cl2N4O2
Molecular Weight407.30 g/mol
Exact Mass406.10
IUPAC Name5-chloro-6-[(3-chlorophenyl)methyl]-7-(2,2-dimethylpropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCC(C)(C)CNc1c(Cc2cccc(Cl)c2)c(Cl)nc2c(C(=O)O)cnn12
InChIInChI=1S/C19H20Cl2N4O2/c1-19(2,3)10-22-16-13(8-11-5-4-6-12(20)7-11)15(21)24-17-14(18(26)27)9-23-25(16)17/h4-7,9,22H,8,10H2,1-3H3,(H,26,27)
InChIKeyOXLCNYVSQMZFKV-UHFFFAOYSA-N
XLogP4.78
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-6-[(3-fluorophenyl)methyl]-7-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 15984004
ethyl 5-chloro-7-[[(2R)-3,3-dimethylbutan-2-yl]amino]-6-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 87862259
[6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 4171846
N-[(2-chlorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 5220894
6-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4109357
6-benzyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 4547315
[6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 5221008
2-[(3-chlorophenyl)methyl]thiophene-3-carboxylic acid
CID 71775413
4-chloro-5-[(3-chlorophenyl)methyl]-2,6-dimethylpyrimidine
CID 82169007
6-[(3-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 4091282
3-[(3-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
CID 117147677
3-tert-butyl-1-[(3-chlorophenyl)methyl]pyrazole-4-carboxylic acid
CID 63278823

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3-chlorophenyl)methyl]-7-(2,2-dimethylpropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-[(3-chlorophenyl)methyl]-7-(2,2-dimethylpropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 76852216) is 5-chloro-6-[(3-chlorophenyl)methyl]-7-(2,2-dimethylpropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-[(3-chlorophenyl)methyl]-7-(2,2-dimethylpropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-[(3-chlorophenyl)methyl]-7-(2,2-dimethylpropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CC(C)(C)CNc1c(Cc2cccc(Cl)c2)c(Cl)nc2c(C(=O)O)cnn12.
What is the InChIKey of 5-chloro-6-[(3-chlorophenyl)methyl]-7-(2,2-dimethylpropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is OXLCNYVSQMZFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O2/c1-19(2,3)10-22-16-13(8-11-5-4-6-12(20)7-11)15(21)24-17-14(18(26)27)9-23-25(16)17/h4-7,9,22H,8,10H2,1-3H3,(H,26,27).
What are the key properties of 5-chloro-6-[(3-chlorophenyl)methyl]-7-(2,2-dimethylpropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-chloro-6-[(3-chlorophenyl)methyl]-7-(2,2-dimethylpropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 407.30 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(3-chlorophenyl)methyl]-7-(2,2-dimethylpropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 76852216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).