[4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-pyridin-4-ylmethanone

C28H23ClN6O — CID 44630540

IUPAC[4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIInChI=1S/C28H23ClN6O/c29-23-8-4-7-22(17-23)25-18-26-31-24(20-5-2-1-3-6-20)19-27(35(26)32-25)33-13-15-34(16-14-33)28(36)21-9-11-30-12-10-21/h1-12,17-19H,13-16H2
InChIKeyOFXFEJDHUJUAED-UHFFFAOYSA-N
MW494.99 g/mol
LogP5.07
Rot. Bonds4

About [4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-pyridin-4-ylmethanone

[4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-pyridin-4-ylmethanone (PubChem CID 44630540) has the molecular formula C28H23ClN6O and a molecular weight of 494.99 g/mol. Its IUPAC name is [4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-pyridin-4-ylmethanone
PubChem CID44630540
Molecular FormulaC28H23ClN6O
Molecular Weight494.99 g/mol
Exact Mass494.16
IUPAC Name[4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIInChI=1S/C28H23ClN6O/c29-23-8-4-7-22(17-23)25-18-26-31-24(20-5-2-1-3-6-20)19-27(35(26)32-25)33-13-15-34(16-14-33)28(36)21-9-11-30-12-10-21/h1-12,17-19H,13-16H2
InChIKeyOFXFEJDHUJUAED-UHFFFAOYSA-N
XLogP5.07
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.99
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10718220
5-amino-N-[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063225
US10774086, Example 9
CID 134551591
US10774086, Example 12
CID 134551927
Adenosine receptor antagonist 1
CID 156821369
(5,7-Diphenylpyrazolo[1,5-a]pyrimidin-2-yl)(4-methylpiperazin-1-yl)methanone
CID 1050346
7-(Difluoromethyl)-5-(4-methylphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidine
CID 1094006
[5-(4-Chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 1113965
3-(3-chlorophenyl)-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 44524414
2-[(3-Chlorophenyl)methyl]-7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 155534129
3-chloro-N-(3-pyridinylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2242438
N-benzyl-3-chloro-N-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2243054

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-pyridin-4-ylmethanone (CID 44630540) is [4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1.
What is the InChIKey of [4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is OFXFEJDHUJUAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN6O/c29-23-8-4-7-22(17-23)25-18-26-31-24(20-5-2-1-3-6-20)19-27(35(26)32-25)33-13-15-34(16-14-33)28(36)21-9-11-30-12-10-21/h1-12,17-19H,13-16H2.
What are the key properties of [4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-pyridin-4-ylmethanone?
[4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 494.99 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 44630540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).