N-[4-(4-cyanopyrazol-1-yl)phenyl]-3-methyl-4-pyridin-4-ylpiperazine-1-carboxamide

C21H21N7O — CID 166364069

IUPACN-[4-(4-cyanopyrazol-1-yl)phenyl]-3-methyl-4-pyridin-4-ylpiperazine-1-carboxamide
SMILESCC1CN(C(=O)Nc2ccc(-n3cc(C#N)cn3)cc2)CCN1c1ccncc1
InChIInChI=1S/C21H21N7O/c1-16-14-26(10-11-27(16)19-6-8-23-9-7-19)21(29)25-18-2-4-20(5-3-18)28-15-17(12-22)13-24-28/h2-9,13,15-16H,10-11,14H2,1H3,(H,25,29)
InChIKeyVKJWIBCUMMABGH-UHFFFAOYSA-N
MW387.45 g/mol
LogP2.88
Rot. Bonds3

About N-[4-(4-cyanopyrazol-1-yl)phenyl]-3-methyl-4-pyridin-4-ylpiperazine-1-carboxamide

N-[4-(4-cyanopyrazol-1-yl)phenyl]-3-methyl-4-pyridin-4-ylpiperazine-1-carboxamide (PubChem CID 166364069) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is N-[4-(4-cyanopyrazol-1-yl)phenyl]-3-methyl-4-pyridin-4-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(4-cyanopyrazol-1-yl)phenyl]-3-methyl-4-pyridin-4-ylpiperazine-1-carboxamide
PubChem CID166364069
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC NameN-[4-(4-cyanopyrazol-1-yl)phenyl]-3-methyl-4-pyridin-4-ylpiperazine-1-carboxamide
SMILESCC1CN(C(=O)Nc2ccc(-n3cc(C#N)cn3)cc2)CCN1c1ccncc1
InChIInChI=1S/C21H21N7O/c1-16-14-26(10-11-27(16)19-6-8-23-9-7-19)21(29)25-18-2-4-20(5-3-18)28-15-17(12-22)13-24-28/h2-9,13,15-16H,10-11,14H2,1H3,(H,25,29)
InChIKeyVKJWIBCUMMABGH-UHFFFAOYSA-N
XLogP2.88
TPSA90.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyanopyrazol-1-yl)phenyl]-3-methyl-4-pyridin-4-ylpiperazine-1-carboxamide?
The IUPAC name of N-[4-(4-cyanopyrazol-1-yl)phenyl]-3-methyl-4-pyridin-4-ylpiperazine-1-carboxamide (CID 166364069) is N-[4-(4-cyanopyrazol-1-yl)phenyl]-3-methyl-4-pyridin-4-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-[4-(4-cyanopyrazol-1-yl)phenyl]-3-methyl-4-pyridin-4-ylpiperazine-1-carboxamide?
The canonical SMILES for N-[4-(4-cyanopyrazol-1-yl)phenyl]-3-methyl-4-pyridin-4-ylpiperazine-1-carboxamide is CC1CN(C(=O)Nc2ccc(-n3cc(C#N)cn3)cc2)CCN1c1ccncc1.
What is the InChIKey of N-[4-(4-cyanopyrazol-1-yl)phenyl]-3-methyl-4-pyridin-4-ylpiperazine-1-carboxamide?
The InChIKey is VKJWIBCUMMABGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O/c1-16-14-26(10-11-27(16)19-6-8-23-9-7-19)21(29)25-18-2-4-20(5-3-18)28-15-17(12-22)13-24-28/h2-9,13,15-16H,10-11,14H2,1H3,(H,25,29).
What are the key properties of N-[4-(4-cyanopyrazol-1-yl)phenyl]-3-methyl-4-pyridin-4-ylpiperazine-1-carboxamide?
N-[4-(4-cyanopyrazol-1-yl)phenyl]-3-methyl-4-pyridin-4-ylpiperazine-1-carboxamide has a molecular weight of 387.45 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyanopyrazol-1-yl)phenyl]-3-methyl-4-pyridin-4-ylpiperazine-1-carboxamide is sourced from PubChem (CID 166364069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).