N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazole-1-carboxamide

C24H27ClN6O3 — CID 56833684

IUPACN-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazole-1-carboxamide
SMILESCOc1cc(-c2nn(C(=O)NCCN3CCN(C(C)=O)CC3)cc2-c2ccncc2)ccc1Cl
InChIInChI=1S/C24H27ClN6O3/c1-17(32)30-13-11-29(12-14-30)10-9-27-24(33)31-16-20(18-5-7-26-8-6-18)23(28-31)19-3-4-21(25)22(15-19)34-2/h3-8,15-16H,9-14H2,1-2H3,(H,27,33)
InChIKeyQJEOJAIJGNPQPZ-UHFFFAOYSA-N
MW482.97 g/mol
LogP3.00
Rot. Bonds6

About N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazole-1-carboxamide

N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazole-1-carboxamide (PubChem CID 56833684) has the molecular formula C24H27ClN6O3 and a molecular weight of 482.97 g/mol. Its IUPAC name is N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazole-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazole-1-carboxamide
PubChem CID56833684
Molecular FormulaC24H27ClN6O3
Molecular Weight482.97 g/mol
Exact Mass482.18
IUPAC NameN-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazole-1-carboxamide
SMILESCOc1cc(-c2nn(C(=O)NCCN3CCN(C(C)=O)CC3)cc2-c2ccncc2)ccc1Cl
InChIInChI=1S/C24H27ClN6O3/c1-17(32)30-13-11-29(12-14-30)10-9-27-24(33)31-16-20(18-5-7-26-8-6-18)23(28-31)19-3-4-21(25)22(15-19)34-2/h3-8,15-16H,9-14H2,1-2H3,(H,27,33)
InChIKeyQJEOJAIJGNPQPZ-UHFFFAOYSA-N
XLogP3.00
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazole-1-carboxamide?
The IUPAC name of N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazole-1-carboxamide (CID 56833684) is N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazole-1-carboxamide.
What is the SMILES notation for N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazole-1-carboxamide?
The canonical SMILES for N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazole-1-carboxamide is COc1cc(-c2nn(C(=O)NCCN3CCN(C(C)=O)CC3)cc2-c2ccncc2)ccc1Cl.
What is the InChIKey of N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazole-1-carboxamide?
The InChIKey is QJEOJAIJGNPQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O3/c1-17(32)30-13-11-29(12-14-30)10-9-27-24(33)31-16-20(18-5-7-26-8-6-18)23(28-31)19-3-4-21(25)22(15-19)34-2/h3-8,15-16H,9-14H2,1-2H3,(H,27,33).
What are the key properties of N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazole-1-carboxamide?
N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazole-1-carboxamide has a molecular weight of 482.97 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazole-1-carboxamide is sourced from PubChem (CID 56833684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).