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

C24H23ClN4O3S — CID 172699878

IUPACN-[(3-chlorothiophen-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)NCc2sccc2Cl)c1Cc1ccc(Cc2ccc[nH]c2=O)cc1
InChIInChI=1S/C24H23ClN4O3S/c1-32-14-20-18(22(29-28-20)24(31)27-13-21-19(25)8-10-33-21)12-16-6-4-15(5-7-16)11-17-3-2-9-26-23(17)30/h2-10H,11-14H2,1H3,(H,26,30)(H,27,31)(H,28,29)
InChIKeyCUXPJXHRRJJFDS-UHFFFAOYSA-N
MW482.99 g/mol
LogP4.07
Rot. Bonds9

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

N-[(3-chlorothiophen-2-yl)methyl]-5-(methoxymethyl)-4-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]-1H-pyrazole-3-carboxamide (PubChem CID 172699878) has the molecular formula C24H23ClN4O3S and a molecular weight of 482.99 g/mol. Its IUPAC name is N-[(3-chlorothiophen-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-chlorothiophen-2-yl)methyl]-5-(methoxymethyl)-4-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]-1H-pyrazole-3-carboxamide
PubChem CID172699878
Molecular FormulaC24H23ClN4O3S
Molecular Weight482.99 g/mol
Exact Mass482.12
IUPAC NameN-[(3-chlorothiophen-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)NCc2sccc2Cl)c1Cc1ccc(Cc2ccc[nH]c2=O)cc1
InChIInChI=1S/C24H23ClN4O3S/c1-32-14-20-18(22(29-28-20)24(31)27-13-21-19(25)8-10-33-21)12-16-6-4-15(5-7-16)11-17-3-2-9-26-23(17)30/h2-10H,11-14H2,1H3,(H,26,30)(H,27,31)(H,28,29)
InChIKeyCUXPJXHRRJJFDS-UHFFFAOYSA-N
XLogP4.07
TPSA99.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorothiophen-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-chlorothiophen-2-yl)methyl]-5-(methoxymethyl)-4-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]-1H-pyrazole-3-carboxamide (CID 172699878) is N-[(3-chlorothiophen-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-chlorothiophen-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-chlorothiophen-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)NCc2sccc2Cl)c1Cc1ccc(Cc2ccc[nH]c2=O)cc1.
What is the InChIKey of N-[(3-chlorothiophen-2-yl)methyl]-5-(methoxymethyl)-4-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]-1H-pyrazole-3-carboxamide?
The InChIKey is CUXPJXHRRJJFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3S/c1-32-14-20-18(22(29-28-20)24(31)27-13-21-19(25)8-10-33-21)12-16-6-4-15(5-7-16)11-17-3-2-9-26-23(17)30/h2-10H,11-14H2,1H3,(H,26,30)(H,27,31)(H,28,29).
What are the key properties of N-[(3-chlorothiophen-2-yl)methyl]-5-(methoxymethyl)-4-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]-1H-pyrazole-3-carboxamide?
N-[(3-chlorothiophen-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 482.99 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorothiophen-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 172699878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).