5-tert-butyl-N-(4-butylphenyl)-3-(2-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine

C27H31ClN4 — CID 4893673

IUPAC5-tert-butyl-N-(4-butylphenyl)-3-(2-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCCCc1ccc(Nc2cc(C(C)(C)C)nc3c(-c4ccccc4Cl)c(C)nn23)cc1
InChIInChI=1S/C27H31ClN4/c1-6-7-10-19-13-15-20(16-14-19)29-24-17-23(27(3,4)5)30-26-25(18(2)31-32(24)26)21-11-8-9-12-22(21)28/h8-9,11-17,29H,6-7,10H2,1-5H3
InChIKeyNAFRXMFBBBEAOL-UHFFFAOYSA-N
MW447.03 g/mol
LogP7.74
Rot. Bonds6

About 5-tert-butyl-N-(4-butylphenyl)-3-(2-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine

5-tert-butyl-N-(4-butylphenyl)-3-(2-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 4893673) has the molecular formula C27H31ClN4 and a molecular weight of 447.03 g/mol. Its IUPAC name is 5-tert-butyl-N-(4-butylphenyl)-3-(2-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-tert-butyl-N-(4-butylphenyl)-3-(2-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID4893673
Molecular FormulaC27H31ClN4
Molecular Weight447.03 g/mol
Exact Mass446.22
IUPAC Name5-tert-butyl-N-(4-butylphenyl)-3-(2-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCCCc1ccc(Nc2cc(C(C)(C)C)nc3c(-c4ccccc4Cl)c(C)nn23)cc1
InChIInChI=1S/C27H31ClN4/c1-6-7-10-19-13-15-20(16-14-19)29-24-17-23(27(3,4)5)30-26-25(18(2)31-32(24)26)21-11-8-9-12-22(21)28/h8-9,11-17,29H,6-7,10H2,1-5H3
InChIKeyNAFRXMFBBBEAOL-UHFFFAOYSA-N
XLogP7.74
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.03
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-tert-butyl-3-(2-chlorophenyl)-N-(2-methoxyethyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4870041
5-tert-butyl-3-(2-chlorophenyl)-7-(3,5-dimethylpyrazol-1-yl)-2-methylpyrazolo[1,5-a]pyrimidine
CID 4971379
5-tert-butyl-2-methyl-N-pentyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 3321782
5-tert-butyl-3-(2-chlorophenyl)-2-methyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine
CID 4970854
5-tert-butyl-3-(4-chlorophenyl)-2-methyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 3632429
3-(2-chlorophenyl)-2-methyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 137481079
N-(4-butylphenyl)-3-(4-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4893914
5-tert-butyl-3-(4-chlorophenyl)-2-methyl-N-[(1R)-1-phenylethyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 7740727
5-tert-butyl-3-methyl-N-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 163924380
N-butyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 2044926
3-(4-chlorophenyl)-2,5-dimethyl-N-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 4639362
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-pentylbenzamide
CID 42732134

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-(4-butylphenyl)-3-(2-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-tert-butyl-N-(4-butylphenyl)-3-(2-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine (CID 4893673) is 5-tert-butyl-N-(4-butylphenyl)-3-(2-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-tert-butyl-N-(4-butylphenyl)-3-(2-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-tert-butyl-N-(4-butylphenyl)-3-(2-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine is CCCCc1ccc(Nc2cc(C(C)(C)C)nc3c(-c4ccccc4Cl)c(C)nn23)cc1.
What is the InChIKey of 5-tert-butyl-N-(4-butylphenyl)-3-(2-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is NAFRXMFBBBEAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4/c1-6-7-10-19-13-15-20(16-14-19)29-24-17-23(27(3,4)5)30-26-25(18(2)31-32(24)26)21-11-8-9-12-22(21)28/h8-9,11-17,29H,6-7,10H2,1-5H3.
What are the key properties of 5-tert-butyl-N-(4-butylphenyl)-3-(2-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine?
5-tert-butyl-N-(4-butylphenyl)-3-(2-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 447.03 g/mol, XLogP of 7.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-(4-butylphenyl)-3-(2-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 4893673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).