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

C34H33ClN6O2 — CID 155812012

IUPACN-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(4-phenylpiperazin-1-yl)propanamide
SMILESCOc1cc(-c2nn(-c3cccc(NC(=O)CCN4CCN(c5ccccc5)CC4)c3)cc2-c2ccncc2)ccc1Cl
InChIInChI=1S/C34H33ClN6O2/c1-43-32-22-26(10-11-31(32)35)34-30(25-12-15-36-16-13-25)24-41(38-34)29-9-5-6-27(23-29)37-33(42)14-17-39-18-20-40(21-19-39)28-7-3-2-4-8-28/h2-13,15-16,22-24H,14,17-21H2,1H3,(H,37,42)
InChIKeyAHMXOBUGVQCJHF-UHFFFAOYSA-N
MW593.13 g/mol
LogP6.41
Rot. Bonds9

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

N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(4-phenylpiperazin-1-yl)propanamide (PubChem CID 155812012) has the molecular formula C34H33ClN6O2 and a molecular weight of 593.13 g/mol. Its IUPAC name is N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(4-phenylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(4-phenylpiperazin-1-yl)propanamide
PubChem CID155812012
Molecular FormulaC34H33ClN6O2
Molecular Weight593.13 g/mol
Exact Mass592.24
IUPAC NameN-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(4-phenylpiperazin-1-yl)propanamide
SMILESCOc1cc(-c2nn(-c3cccc(NC(=O)CCN4CCN(c5ccccc5)CC4)c3)cc2-c2ccncc2)ccc1Cl
InChIInChI=1S/C34H33ClN6O2/c1-43-32-22-26(10-11-31(32)35)34-30(25-12-15-36-16-13-25)24-41(38-34)29-9-5-6-27(23-29)37-33(42)14-17-39-18-20-40(21-19-39)28-7-3-2-4-8-28/h2-13,15-16,22-24H,14,17-21H2,1H3,(H,37,42)
InChIKeyAHMXOBUGVQCJHF-UHFFFAOYSA-N
XLogP6.41
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.13
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(4-phenylpiperazin-1-yl)propanamide?
The IUPAC name of N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(4-phenylpiperazin-1-yl)propanamide (CID 155812012) is N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(4-phenylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(4-phenylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(4-phenylpiperazin-1-yl)propanamide is COc1cc(-c2nn(-c3cccc(NC(=O)CCN4CCN(c5ccccc5)CC4)c3)cc2-c2ccncc2)ccc1Cl.
What is the InChIKey of N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(4-phenylpiperazin-1-yl)propanamide?
The InChIKey is AHMXOBUGVQCJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN6O2/c1-43-32-22-26(10-11-31(32)35)34-30(25-12-15-36-16-13-25)24-41(38-34)29-9-5-6-27(23-29)37-33(42)14-17-39-18-20-40(21-19-39)28-7-3-2-4-8-28/h2-13,15-16,22-24H,14,17-21H2,1H3,(H,37,42).
What are the key properties of N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(4-phenylpiperazin-1-yl)propanamide?
N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(4-phenylpiperazin-1-yl)propanamide has a molecular weight of 593.13 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(4-phenylpiperazin-1-yl)propanamide is sourced from PubChem (CID 155812012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).