N-(3-chloro-4-methoxyphenyl)-5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide

C18H20ClN3O4S — CID 42475934

IUPACN-(3-chloro-4-methoxyphenyl)-5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cc(C3CC3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1Cl
InChIInChI=1S/C18H20ClN3O4S/c1-26-17-5-4-12(8-14(17)19)20-18(23)15-9-16(11-2-3-11)22(21-15)13-6-7-27(24,25)10-13/h4-5,8-9,11,13H,2-3,6-7,10H2,1H3,(H,20,23)/t13-/m1/s1
InChIKeyCDDVVHKVKHKMRO-CYBMUJFWSA-N
MW409.90 g/mol
LogP3.03
Rot. Bonds5

About N-(3-chloro-4-methoxyphenyl)-5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide

N-(3-chloro-4-methoxyphenyl)-5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide (PubChem CID 42475934) has the molecular formula C18H20ClN3O4S and a molecular weight of 409.90 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
PubChem CID42475934
Molecular FormulaC18H20ClN3O4S
Molecular Weight409.90 g/mol
Exact Mass409.09
IUPAC NameN-(3-chloro-4-methoxyphenyl)-5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cc(C3CC3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1Cl
InChIInChI=1S/C18H20ClN3O4S/c1-26-17-5-4-12(8-14(17)19)20-18(23)15-9-16(11-2-3-11)22(21-15)13-6-7-27(24,25)10-13/h4-5,8-9,11,13H,2-3,6-7,10H2,1H3,(H,20,23)/t13-/m1/s1
InChIKeyCDDVVHKVKHKMRO-CYBMUJFWSA-N
XLogP3.03
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-cyclopropyl-N-(3,4-dimethoxyphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 42475962
N-(3-chloro-4-methoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 50753666
5-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methoxyphenyl)pyrazole-3-carboxamide
CID 42475951
N-(4-bromo-3-methylphenyl)-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 121035442
5-cyclopropyl-N-[4-(dimethylamino)phenyl]-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 17015993
ethyl 4-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]benzoate
CID 21008529
N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 27378314
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[(2-methoxyphenyl)methyl]pyrazole-3-carboxamide
CID 110295501
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-pyridin-3-ylpyrazole-3-carboxamide
CID 21008535
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 21008479
N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 21008537
N-tert-butyl-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 21008591

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide (CID 42475934) is N-(3-chloro-4-methoxyphenyl)-5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide is COc1ccc(NC(=O)c2cc(C3CC3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide?
The InChIKey is CDDVVHKVKHKMRO-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20ClN3O4S/c1-26-17-5-4-12(8-14(17)19)20-18(23)15-9-16(11-2-3-11)22(21-15)13-6-7-27(24,25)10-13/h4-5,8-9,11,13H,2-3,6-7,10H2,1H3,(H,20,23)/t13-/m1/s1.
What are the key properties of N-(3-chloro-4-methoxyphenyl)-5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide?
N-(3-chloro-4-methoxyphenyl)-5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide has a molecular weight of 409.90 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 42475934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).