4-chloro-1-methyl-N-[(1-pent-2-ynylpiperidin-4-yl)methyl]pyrazole-5-carboxamide

C16H23ClN4O — CID 131923085

IUPAC4-chloro-1-methyl-N-[(1-pent-2-ynylpiperidin-4-yl)methyl]pyrazole-5-carboxamide
SMILESCCC#CCN1CCC(CNC(=O)c2c(Cl)cnn2C)CC1
InChIInChI=1S/C16H23ClN4O/c1-3-4-5-8-21-9-6-13(7-10-21)11-18-16(22)15-14(17)12-19-20(15)2/h12-13H,3,6-11H2,1-2H3,(H,18,22)
InChIKeyVSIMMNVVPPMDKZ-UHFFFAOYSA-N
MW322.84 g/mol
LogP1.93
Rot. Bonds4

About 4-chloro-1-methyl-N-[(1-pent-2-ynylpiperidin-4-yl)methyl]pyrazole-5-carboxamide

4-chloro-1-methyl-N-[(1-pent-2-ynylpiperidin-4-yl)methyl]pyrazole-5-carboxamide (PubChem CID 131923085) has the molecular formula C16H23ClN4O and a molecular weight of 322.84 g/mol. Its IUPAC name is 4-chloro-1-methyl-N-[(1-pent-2-ynylpiperidin-4-yl)methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-N-[(1-pent-2-ynylpiperidin-4-yl)methyl]pyrazole-5-carboxamide
PubChem CID131923085
Molecular FormulaC16H23ClN4O
Molecular Weight322.84 g/mol
Exact Mass322.16
IUPAC Name4-chloro-1-methyl-N-[(1-pent-2-ynylpiperidin-4-yl)methyl]pyrazole-5-carboxamide
SMILESCCC#CCN1CCC(CNC(=O)c2c(Cl)cnn2C)CC1
InChIInChI=1S/C16H23ClN4O/c1-3-4-5-8-21-9-6-13(7-10-21)11-18-16(22)15-14(17)12-19-20(15)2/h12-13H,3,6-11H2,1-2H3,(H,18,22)
InChIKeyVSIMMNVVPPMDKZ-UHFFFAOYSA-N
XLogP1.93
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-N-[(1-pent-2-ynylpiperidin-4-yl)methyl]pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-1-methyl-N-[(1-pent-2-ynylpiperidin-4-yl)methyl]pyrazole-5-carboxamide (CID 131923085) is 4-chloro-1-methyl-N-[(1-pent-2-ynylpiperidin-4-yl)methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-N-[(1-pent-2-ynylpiperidin-4-yl)methyl]pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-N-[(1-pent-2-ynylpiperidin-4-yl)methyl]pyrazole-5-carboxamide is CCC#CCN1CCC(CNC(=O)c2c(Cl)cnn2C)CC1.
What is the InChIKey of 4-chloro-1-methyl-N-[(1-pent-2-ynylpiperidin-4-yl)methyl]pyrazole-5-carboxamide?
The InChIKey is VSIMMNVVPPMDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O/c1-3-4-5-8-21-9-6-13(7-10-21)11-18-16(22)15-14(17)12-19-20(15)2/h12-13H,3,6-11H2,1-2H3,(H,18,22).
What are the key properties of 4-chloro-1-methyl-N-[(1-pent-2-ynylpiperidin-4-yl)methyl]pyrazole-5-carboxamide?
4-chloro-1-methyl-N-[(1-pent-2-ynylpiperidin-4-yl)methyl]pyrazole-5-carboxamide has a molecular weight of 322.84 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-N-[(1-pent-2-ynylpiperidin-4-yl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 131923085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).