3-(4-benzylpiperazin-1-yl)-N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]propanamide

C35H35ClN6O2 — CID 155807449

IUPAC3-(4-benzylpiperazin-1-yl)-N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]propanamide
SMILESCOc1cc(-c2nn(-c3cccc(NC(=O)CCN4CCN(Cc5ccccc5)CC4)c3)cc2-c2ccncc2)ccc1Cl
InChIInChI=1S/C35H35ClN6O2/c1-44-33-22-28(10-11-32(33)36)35-31(27-12-15-37-16-13-27)25-42(39-35)30-9-5-8-29(23-30)38-34(43)14-17-40-18-20-41(21-19-40)24-26-6-3-2-4-7-26/h2-13,15-16,22-23,25H,14,17-21,24H2,1H3,(H,38,43)
InChIKeyMIJSANCLMSBLAB-UHFFFAOYSA-N
MW607.16 g/mol
LogP6.41
Rot. Bonds10

About 3-(4-benzylpiperazin-1-yl)-N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]propanamide

3-(4-benzylpiperazin-1-yl)-N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]propanamide (PubChem CID 155807449) has the molecular formula C35H35ClN6O2 and a molecular weight of 607.16 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]propanamide.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]propanamide
PubChem CID155807449
Molecular FormulaC35H35ClN6O2
Molecular Weight607.16 g/mol
Exact Mass606.25
IUPAC Name3-(4-benzylpiperazin-1-yl)-N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]propanamide
SMILESCOc1cc(-c2nn(-c3cccc(NC(=O)CCN4CCN(Cc5ccccc5)CC4)c3)cc2-c2ccncc2)ccc1Cl
InChIInChI=1S/C35H35ClN6O2/c1-44-33-22-28(10-11-32(33)36)35-31(27-12-15-37-16-13-27)25-42(39-35)30-9-5-8-29(23-30)38-34(43)14-17-40-18-20-41(21-19-40)24-26-6-3-2-4-7-26/h2-13,15-16,22-23,25H,14,17-21,24H2,1H3,(H,38,43)
InChIKeyMIJSANCLMSBLAB-UHFFFAOYSA-N
XLogP6.41
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.16
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[3-(4-Chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea
CID 71739569
1-[3-[3-(4-Chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71739570
1-[3-[3-(4-Chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 71739571
1-[3,5-Bis(trifluoromethyl)phenyl]-3-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]urea
CID 71739572
N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide
CID 71739573
N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 71739707
4-chloro-N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 71739708
N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
CID 71739709
1-[3-[3-(3-Chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 155533377
1-[3-[3-(3-Chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea
CID 155564397
4-chloro-N-(4-(3-(4-chloro-3-methoxyphenyl)-4-(pyridin-4-yl)-1H-pyrazol-1-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 56649575
3,4-dichloro-N-(4-(3-(4-chloro-3-methoxyphenyl)-4-(pyridin-4-yl)-1H-pyrazol-1-yl)phenyl)benzamide
CID 56649611

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]propanamide?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]propanamide (CID 155807449) is 3-(4-benzylpiperazin-1-yl)-N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]propanamide.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]propanamide?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]propanamide is COc1cc(-c2nn(-c3cccc(NC(=O)CCN4CCN(Cc5ccccc5)CC4)c3)cc2-c2ccncc2)ccc1Cl.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]propanamide?
The InChIKey is MIJSANCLMSBLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClN6O2/c1-44-33-22-28(10-11-32(33)36)35-31(27-12-15-37-16-13-27)25-42(39-35)30-9-5-8-29(23-30)38-34(43)14-17-40-18-20-41(21-19-40)24-26-6-3-2-4-7-26/h2-13,15-16,22-23,25H,14,17-21,24H2,1H3,(H,38,43).
What are the key properties of 3-(4-benzylpiperazin-1-yl)-N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]propanamide?
3-(4-benzylpiperazin-1-yl)-N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]propanamide has a molecular weight of 607.16 g/mol, XLogP of 6.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)-N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]propanamide is sourced from PubChem (CID 155807449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).