N-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C30H29N9O2 — CID 162686043

IUPACN-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC(=O)N1CCN(c2cccc(NC(=O)c3cc4nc(N5Cc6ccccc6C5)cc(-c5cn[nH]c5)n4n3)c2)CC1
InChIInChI=1S/C30H29N9O2/c1-20(40)36-9-11-37(12-10-36)25-8-4-7-24(13-25)33-30(41)26-14-29-34-28(38-18-21-5-2-3-6-22(21)19-38)15-27(39(29)35-26)23-16-31-32-17-23/h2-8,13-17H,9-12,18-19H2,1H3,(H,31,32)(H,33,41)
InChIKeyWGNWFGUYPNCYEA-UHFFFAOYSA-N
MW547.62 g/mol
LogP3.56
Rot. Bonds5

About N-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 162686043) has the molecular formula C30H29N9O2 and a molecular weight of 547.62 g/mol. Its IUPAC name is N-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID162686043
Molecular FormulaC30H29N9O2
Molecular Weight547.62 g/mol
Exact Mass547.24
IUPAC NameN-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC(=O)N1CCN(c2cccc(NC(=O)c3cc4nc(N5Cc6ccccc6C5)cc(-c5cn[nH]c5)n4n3)c2)CC1
InChIInChI=1S/C30H29N9O2/c1-20(40)36-9-11-37(12-10-36)25-8-4-7-24(13-25)33-30(41)26-14-29-34-28(38-18-21-5-2-3-6-22(21)19-38)15-27(39(29)35-26)23-16-31-32-17-23/h2-8,13-17H,9-12,18-19H2,1H3,(H,31,32)(H,33,41)
InChIKeyWGNWFGUYPNCYEA-UHFFFAOYSA-N
XLogP3.56
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-(1,3-dihydroisoindol-2-yl)-N-(3,5-dimethoxyphenyl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 162686089
N-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(5-chloro-1,3-dihydroisoindol-2-yl)-3-propan-2-yl-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 162686012
3-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 175938189
3-cyclopropyl-5-(1,3-dihydroisoindol-2-yl)-N-(3-methoxyphenyl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 162686149
5-[benzyl(methyl)amino]-N-(3-hydroxyphenyl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 162686023
N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]benzamide
CID 22032058
5-(1,3-dihydroisoindol-2-yl)-3-(3,5-dimethoxyphenyl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 175938229
4-(4-acetylpiperazin-1-yl)-N-(3-chlorophenyl)pyridine-2-carboxamide
CID 109209220
5-(5-chloro-1,3-dihydroisoindol-2-yl)-N-[4-(2-methoxyethoxy)phenyl]-3-propan-2-yl-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 162686006
N-(3-piperidin-1-ylphenyl)-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine-4-carboxamide
CID 143373876
5-[benzyl(methyl)amino]-N-(4-cyanophenyl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 162686126
5-(4-acetylpiperazin-1-yl)-N-(3-methoxyphenyl)pyrazine-2-carboxamide
CID 109279251

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 162686043) is N-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CC(=O)N1CCN(c2cccc(NC(=O)c3cc4nc(N5Cc6ccccc6C5)cc(-c5cn[nH]c5)n4n3)c2)CC1.
What is the InChIKey of N-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is WGNWFGUYPNCYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N9O2/c1-20(40)36-9-11-37(12-10-36)25-8-4-7-24(13-25)33-30(41)26-14-29-34-28(38-18-21-5-2-3-6-22(21)19-38)15-27(39(29)35-26)23-16-31-32-17-23/h2-8,13-17H,9-12,18-19H2,1H3,(H,31,32)(H,33,41).
What are the key properties of N-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 547.62 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 162686043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).