N-[3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-4-methoxy-1-phenylpyrazole-3-carboxamide

C21H23N5O4S — CID 71874055

IUPACN-[3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-4-methoxy-1-phenylpyrazole-3-carboxamide
SMILESCOc1cn(-c2ccccc2)nc1C(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C21H23N5O4S/c1-30-18-12-25(15-5-3-2-4-6-15)24-20(18)21(27)22-19-11-17(14-7-8-14)23-26(19)16-9-10-31(28,29)13-16/h2-6,11-12,14,16H,7-10,13H2,1H3,(H,22,27)
InChIKeyADXBOFQKLIIMII-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.57
Rot. Bonds6

About N-[3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-4-methoxy-1-phenylpyrazole-3-carboxamide

N-[3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-4-methoxy-1-phenylpyrazole-3-carboxamide (PubChem CID 71874055) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-4-methoxy-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-4-methoxy-1-phenylpyrazole-3-carboxamide
PubChem CID71874055
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC NameN-[3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-4-methoxy-1-phenylpyrazole-3-carboxamide
SMILESCOc1cn(-c2ccccc2)nc1C(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C21H23N5O4S/c1-30-18-12-25(15-5-3-2-4-6-15)24-20(18)21(27)22-19-11-17(14-7-8-14)23-26(19)16-9-10-31(28,29)13-16/h2-6,11-12,14,16H,7-10,13H2,1H3,(H,22,27)
InChIKeyADXBOFQKLIIMII-UHFFFAOYSA-N
XLogP2.57
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8724870
N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-methyl-1-phenylpyrazole-3-carboxamide
CID 42896627
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide
CID 51194437
N-(3,4-dimethylphenyl)-4-methoxy-1-phenylpyrazole-3-carboxamide
CID 7992464
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-1H-indazole-3-carboxamide
CID 47827164
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 9382553
4-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-1-phenylpyrazole-3-carboxamide
CID 47038566
4-benzamido-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
CID 55556997
4-[(4-methoxy-1-phenylpyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119229795
4-methoxy-N-(4-methyl-2-pyridinyl)-1-phenylpyrazole-3-carboxamide
CID 35029722
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-phenylpyrimidine-5-carboxamide
CID 47781441
2-(3,4-dimethylphenoxy)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]acetamide
CID 51065230

Frequently Asked Questions

What is the IUPAC name of N-[3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-4-methoxy-1-phenylpyrazole-3-carboxamide?
The IUPAC name of N-[3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-4-methoxy-1-phenylpyrazole-3-carboxamide (CID 71874055) is N-[3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-4-methoxy-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-4-methoxy-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-[3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-4-methoxy-1-phenylpyrazole-3-carboxamide is COc1cn(-c2ccccc2)nc1C(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1.
What is the InChIKey of N-[3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-4-methoxy-1-phenylpyrazole-3-carboxamide?
The InChIKey is ADXBOFQKLIIMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-30-18-12-25(15-5-3-2-4-6-15)24-20(18)21(27)22-19-11-17(14-7-8-14)23-26(19)16-9-10-31(28,29)13-16/h2-6,11-12,14,16H,7-10,13H2,1H3,(H,22,27).
What are the key properties of N-[3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-4-methoxy-1-phenylpyrazole-3-carboxamide?
N-[3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-4-methoxy-1-phenylpyrazole-3-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-4-methoxy-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 71874055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).