N-[[3-(chloromethyl)thiophen-2-yl]methyl]-5-(methoxymethyl)-4-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]-1H-pyrazole-3-carboxamide

C25H25ClN4O3S — CID 172682576

IUPACN-[[3-(chloromethyl)thiophen-2-yl]methyl]-5-(methoxymethyl)-4-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]-1H-pyrazole-3-carboxamide
SMILESCOCc1[nH]nc(C(=O)NCc2sccc2CCl)c1Cc1ccc(Cc2ccc[nH]c2=O)cc1
InChIInChI=1S/C25H25ClN4O3S/c1-33-15-21-20(23(30-29-21)25(32)28-14-22-19(13-26)8-10-34-22)12-17-6-4-16(5-7-17)11-18-3-2-9-27-24(18)31/h2-10H,11-15H2,1H3,(H,27,31)(H,28,32)(H,29,30)
InChIKeyAPIKSTAWLHBMCB-UHFFFAOYSA-N
MW497.02 g/mol
LogP4.16
Rot. Bonds10

About N-[[3-(chloromethyl)thiophen-2-yl]methyl]-5-(methoxymethyl)-4-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]-1H-pyrazole-3-carboxamide

N-[[3-(chloromethyl)thiophen-2-yl]methyl]-5-(methoxymethyl)-4-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]-1H-pyrazole-3-carboxamide (PubChem CID 172682576) has the molecular formula C25H25ClN4O3S and a molecular weight of 497.02 g/mol. Its IUPAC name is N-[[3-(chloromethyl)thiophen-2-yl]methyl]-5-(methoxymethyl)-4-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[3-(chloromethyl)thiophen-2-yl]methyl]-5-(methoxymethyl)-4-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]-1H-pyrazole-3-carboxamide
PubChem CID172682576
Molecular FormulaC25H25ClN4O3S
Molecular Weight497.02 g/mol
Exact Mass496.13
IUPAC NameN-[[3-(chloromethyl)thiophen-2-yl]methyl]-5-(methoxymethyl)-4-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]-1H-pyrazole-3-carboxamide
SMILESCOCc1[nH]nc(C(=O)NCc2sccc2CCl)c1Cc1ccc(Cc2ccc[nH]c2=O)cc1
InChIInChI=1S/C25H25ClN4O3S/c1-33-15-21-20(23(30-29-21)25(32)28-14-22-19(13-26)8-10-34-22)12-17-6-4-16(5-7-17)11-18-3-2-9-27-24(18)31/h2-10H,11-15H2,1H3,(H,27,31)(H,28,32)(H,29,30)
InChIKeyAPIKSTAWLHBMCB-UHFFFAOYSA-N
XLogP4.16
TPSA99.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.02
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(chloromethyl)thiophen-2-yl]methyl]-5-(methoxymethyl)-4-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[[3-(chloromethyl)thiophen-2-yl]methyl]-5-(methoxymethyl)-4-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]-1H-pyrazole-3-carboxamide (CID 172682576) is N-[[3-(chloromethyl)thiophen-2-yl]methyl]-5-(methoxymethyl)-4-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[[3-(chloromethyl)thiophen-2-yl]methyl]-5-(methoxymethyl)-4-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[[3-(chloromethyl)thiophen-2-yl]methyl]-5-(methoxymethyl)-4-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]-1H-pyrazole-3-carboxamide is COCc1[nH]nc(C(=O)NCc2sccc2CCl)c1Cc1ccc(Cc2ccc[nH]c2=O)cc1.
What is the InChIKey of N-[[3-(chloromethyl)thiophen-2-yl]methyl]-5-(methoxymethyl)-4-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]-1H-pyrazole-3-carboxamide?
The InChIKey is APIKSTAWLHBMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3S/c1-33-15-21-20(23(30-29-21)25(32)28-14-22-19(13-26)8-10-34-22)12-17-6-4-16(5-7-17)11-18-3-2-9-27-24(18)31/h2-10H,11-15H2,1H3,(H,27,31)(H,28,32)(H,29,30).
What are the key properties of N-[[3-(chloromethyl)thiophen-2-yl]methyl]-5-(methoxymethyl)-4-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]-1H-pyrazole-3-carboxamide?
N-[[3-(chloromethyl)thiophen-2-yl]methyl]-5-(methoxymethyl)-4-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]-1H-pyrazole-3-carboxamide has a molecular weight of 497.02 g/mol, XLogP of 4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(chloromethyl)thiophen-2-yl]methyl]-5-(methoxymethyl)-4-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 172682576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).