N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methylpyrazole-3-carboxamide

C17H23N5O — CID 53149098

IUPACN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NCc1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C17H23N5O/c1-21-15(8-9-20-21)17(23)19-13-14-6-7-16(18-12-14)22-10-4-2-3-5-11-22/h6-9,12H,2-5,10-11,13H2,1H3,(H,19,23)
InChIKeyVPKDCKCNFHVMSO-UHFFFAOYSA-N
MW313.41 g/mol
LogP2.13
Rot. Bonds4

About N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methylpyrazole-3-carboxamide

N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methylpyrazole-3-carboxamide (PubChem CID 53149098) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methylpyrazole-3-carboxamide
PubChem CID53149098
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC NameN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NCc1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C17H23N5O/c1-21-15(8-9-20-21)17(23)19-13-14-6-7-16(18-12-14)22-10-4-2-3-5-11-22/h6-9,12H,2-5,10-11,13H2,1H3,(H,19,23)
InChIKeyVPKDCKCNFHVMSO-UHFFFAOYSA-N
XLogP2.13
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methylpyrazole-3-carboxamide (CID 53149098) is N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)NCc1ccc(N2CCCCCC2)nc1.
What is the InChIKey of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is VPKDCKCNFHVMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-21-15(8-9-20-21)17(23)19-13-14-6-7-16(18-12-14)22-10-4-2-3-5-11-22/h6-9,12H,2-5,10-11,13H2,1H3,(H,19,23).
What are the key properties of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methylpyrazole-3-carboxamide?
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 313.41 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 53149098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).