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

C23H27ClN6O2 — CID 56833683

IUPAC3-(4-chloro-3-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-pyridin-4-ylpyrazole-1-carboxamide
SMILESCOc1cc(-c2nn(C(=O)NCCN3CCN(C)CC3)cc2-c2ccncc2)ccc1Cl
InChIInChI=1S/C23H27ClN6O2/c1-28-11-13-29(14-12-28)10-9-26-23(31)30-16-19(17-5-7-25-8-6-17)22(27-30)18-3-4-20(24)21(15-18)32-2/h3-8,15-16H,9-14H2,1-2H3,(H,26,31)
InChIKeyPHUWOLAOYLAGET-UHFFFAOYSA-N
MW454.96 g/mol
LogP3.08
Rot. Bonds6

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

3-(4-chloro-3-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-pyridin-4-ylpyrazole-1-carboxamide (PubChem CID 56833683) has the molecular formula C23H27ClN6O2 and a molecular weight of 454.96 g/mol. Its IUPAC name is 3-(4-chloro-3-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-pyridin-4-ylpyrazole-1-carboxamide.

Molecular Properties

Compound Name3-(4-chloro-3-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-pyridin-4-ylpyrazole-1-carboxamide
PubChem CID56833683
Molecular FormulaC23H27ClN6O2
Molecular Weight454.96 g/mol
Exact Mass454.19
IUPAC Name3-(4-chloro-3-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-pyridin-4-ylpyrazole-1-carboxamide
SMILESCOc1cc(-c2nn(C(=O)NCCN3CCN(C)CC3)cc2-c2ccncc2)ccc1Cl
InChIInChI=1S/C23H27ClN6O2/c1-28-11-13-29(14-12-28)10-9-26-23(31)30-16-19(17-5-7-25-8-6-17)22(27-30)18-3-4-20(24)21(15-18)32-2/h3-8,15-16H,9-14H2,1-2H3,(H,26,31)
InChIKeyPHUWOLAOYLAGET-UHFFFAOYSA-N
XLogP3.08
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-pyridin-4-ylpyrazole-1-carboxamide?
The IUPAC name of 3-(4-chloro-3-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-pyridin-4-ylpyrazole-1-carboxamide (CID 56833683) is 3-(4-chloro-3-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-pyridin-4-ylpyrazole-1-carboxamide.
What is the SMILES notation for 3-(4-chloro-3-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-pyridin-4-ylpyrazole-1-carboxamide?
The canonical SMILES for 3-(4-chloro-3-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-pyridin-4-ylpyrazole-1-carboxamide is COc1cc(-c2nn(C(=O)NCCN3CCN(C)CC3)cc2-c2ccncc2)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-pyridin-4-ylpyrazole-1-carboxamide?
The InChIKey is PHUWOLAOYLAGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O2/c1-28-11-13-29(14-12-28)10-9-26-23(31)30-16-19(17-5-7-25-8-6-17)22(27-30)18-3-4-20(24)21(15-18)32-2/h3-8,15-16H,9-14H2,1-2H3,(H,26,31).
What are the key properties of 3-(4-chloro-3-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-pyridin-4-ylpyrazole-1-carboxamide?
3-(4-chloro-3-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-pyridin-4-ylpyrazole-1-carboxamide has a molecular weight of 454.96 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-pyridin-4-ylpyrazole-1-carboxamide is sourced from PubChem (CID 56833683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).