1-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3-methylpiperazine

C38H40Cl2N10 — CID 157198120

IUPAC1-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3-methylpiperazine
SMILESCC1CN(c2n[nH]c(-c3ccc(Cl)cc3)c2-c2ccncc2)CCN1.CC1CN(c2n[nH]c(-c3ccc(Cl)cc3)c2-c2ccncc2)CCN1
InChIInChI=1S/2C19H20ClN5/c2*1-13-12-25(11-10-22-13)19-17(14-6-8-21-9-7-14)18(23-24-19)15-2-4-16(20)5-3-15/h2*2-9,13,22H,10-12H2,1H3,(H,23,24)
InChIKeyAQMDPVSKBIYOHW-UHFFFAOYSA-N
MW707.71 g/mol
LogP7.18
Rot. Bonds6

About 1-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3-methylpiperazine

1-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3-methylpiperazine (PubChem CID 157198120) has the molecular formula C38H40Cl2N10 and a molecular weight of 707.71 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3-methylpiperazine.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3-methylpiperazine
PubChem CID157198120
Molecular FormulaC38H40Cl2N10
Molecular Weight707.71 g/mol
Exact Mass706.28
IUPAC Name1-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3-methylpiperazine
SMILESCC1CN(c2n[nH]c(-c3ccc(Cl)cc3)c2-c2ccncc2)CCN1.CC1CN(c2n[nH]c(-c3ccc(Cl)cc3)c2-c2ccncc2)CCN1
InChIInChI=1S/2C19H20ClN5/c2*1-13-12-25(11-10-22-13)19-17(14-6-8-21-9-7-14)18(23-24-19)15-2-4-16(20)5-3-15/h2*2-9,13,22H,10-12H2,1H3,(H,23,24)
InChIKeyAQMDPVSKBIYOHW-UHFFFAOYSA-N
XLogP7.18
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.71
LogP ≤ 57.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-(5-(4-chlorophenyl)-4-(4-pyridinyl)-1H-pyrazol-3-yl)-4-methylpiperazine
CID 15541506
1-[5-(4-chlorophenyl)-4-(4-pyridinyl)-1H-pyrazol-3-yl]-3,5-dimethylpiperazine
CID 9842184
1-[3-(4-chlorophenyl)-4-(pyridin-4-yl)-1H-pyrazol-5-yl]-3-methylpiperazine
CID 22037576
2-[3-(4-chlorophenyl)-4-(pyridin-4-yl)-1H-pyrazol-5-yl]-1,2,3,4-tetrahydroisoquinoline
CID 22953665
4-[3-(4-chlorophenyl)-5-(3,5-dimethylpiperidin-1-yl)-1H-pyrazol-4-yl]pyridine
CID 23648269
4-[3-(4-chlorophenyl)-5-(4-methylpiperidin-1-yl)-1H-pyrazol-4-yl]pyridine
CID 23648270
2-[3-(4-chlorophenyl)-4-(pyridin-4-yl)-1H-pyrazol-5-yl]-decahydroisoquinoline
CID 23648271
1-[3-(4-chlorophenyl)-4-(pyridin-4-yl)-1H-pyrazol-5-yl]-decahydroquinoline
CID 23648272
Pyrazole-Based Inhibitor, 19
CID 23648274
[4-(5-Chloro-3-isopropyl-1H-pyrazol-4-yl)-pyrimidin-2-yl]-[5-((S)-3-methyl-piperazin-1-ylmethyl)-pyridin-2-yl]-amine
CID 49840240
[4-(5-Chloro-3-isopropyl-1H-pyrazol-4-yl)-pyrimidin-2-yl]-[5-((R)-3-methyl-piperazin-1-ylmethyl)-pyridin-2-yl]-amine
CID 49840305
1-(5-tert-butyl-1H-pyrazol-3-yl)-N-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-amine
CID 56679340

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3-methylpiperazine?
The IUPAC name of 1-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3-methylpiperazine (CID 157198120) is 1-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3-methylpiperazine.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3-methylpiperazine?
The canonical SMILES for 1-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3-methylpiperazine is CC1CN(c2n[nH]c(-c3ccc(Cl)cc3)c2-c2ccncc2)CCN1.CC1CN(c2n[nH]c(-c3ccc(Cl)cc3)c2-c2ccncc2)CCN1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3-methylpiperazine?
The InChIKey is AQMDPVSKBIYOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H20ClN5/c2*1-13-12-25(11-10-22-13)19-17(14-6-8-21-9-7-14)18(23-24-19)15-2-4-16(20)5-3-15/h2*2-9,13,22H,10-12H2,1H3,(H,23,24).
What are the key properties of 1-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3-methylpiperazine?
1-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3-methylpiperazine has a molecular weight of 707.71 g/mol, XLogP of 7.18, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3-methylpiperazine is sourced from PubChem (CID 157198120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).