[4-[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]piperazin-1-yl]-phenylmethanone

C32H29N5O2 — CID 171920716

IUPAC[4-[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]piperazin-1-yl]-phenylmethanone
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(N3CCN(C(=O)c4ccccc4)CC3)c2)c1
InChIInChI=1S/C32H29N5O2/c1-39-28-14-8-11-26(21-28)31-29(23-37(34-31)27-12-6-3-7-13-27)25-15-16-33-30(22-25)35-17-19-36(20-18-35)32(38)24-9-4-2-5-10-24/h2-16,21-23H,17-20H2,1H3
InChIKeyXAIPNLXEGMPDMC-UHFFFAOYSA-N
MW515.62 g/mol
LogP5.57
Rot. Bonds6

About [4-[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]piperazin-1-yl]-phenylmethanone

[4-[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]piperazin-1-yl]-phenylmethanone (PubChem CID 171920716) has the molecular formula C32H29N5O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is [4-[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]piperazin-1-yl]-phenylmethanone
PubChem CID171920716
Molecular FormulaC32H29N5O2
Molecular Weight515.62 g/mol
Exact Mass515.23
IUPAC Name[4-[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]piperazin-1-yl]-phenylmethanone
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(N3CCN(C(=O)c4ccccc4)CC3)c2)c1
InChIInChI=1S/C32H29N5O2/c1-39-28-14-8-11-26(21-28)31-29(23-37(34-31)27-12-6-3-7-13-27)25-15-16-33-30(22-25)35-17-19-36(20-18-35)32(38)24-9-4-2-5-10-24/h2-16,21-23H,17-20H2,1H3
InChIKeyXAIPNLXEGMPDMC-UHFFFAOYSA-N
XLogP5.57
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 43002761
N-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]benzamide
CID 155810123
(1,3-diphenylpyrazol-4-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574762
4-(3-methoxyphenyl)-1,3-diphenylpyrazole
CID 166447646
3-methoxy-N-[3-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzamide
CID 155807269
[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 26245495
1-[4-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 52573416
[4-(1,3-diphenylpyrazole-4-carbonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 38320860
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 27905541
[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 43040236
(3S)-1-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124693422
1,4-diazepan-1-yl-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride
CID 119417117

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]piperazin-1-yl]-phenylmethanone (CID 171920716) is [4-[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]piperazin-1-yl]-phenylmethanone is COc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(N3CCN(C(=O)c4ccccc4)CC3)c2)c1.
What is the InChIKey of [4-[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is XAIPNLXEGMPDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O2/c1-39-28-14-8-11-26(21-28)31-29(23-37(34-31)27-12-6-3-7-13-27)25-15-16-33-30(22-25)35-17-19-36(20-18-35)32(38)24-9-4-2-5-10-24/h2-16,21-23H,17-20H2,1H3.
What are the key properties of [4-[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]piperazin-1-yl]-phenylmethanone?
[4-[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 515.62 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 171920716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).