1-[3-[[[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid

C20H19N3O3S — CID 120629244

IUPAC1-[3-[[[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
SMILESCc1ccsc1C1CC1C(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1
InChIInChI=1S/C20H19N3O3S/c1-12-6-8-27-18(12)15-10-16(15)19(24)21-11-13-3-2-4-14(9-13)23-7-5-17(22-23)20(25)26/h2-9,15-16H,10-11H2,1H3,(H,21,24)(H,25,26)
InChIKeyVFUFORWHCYLCGT-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.36
Rot. Bonds6

About 1-[3-[[[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid

1-[3-[[[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid (PubChem CID 120629244) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 1-[3-[[[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
PubChem CID120629244
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name1-[3-[[[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
SMILESCc1ccsc1C1CC1C(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1
InChIInChI=1S/C20H19N3O3S/c1-12-6-8-27-18(12)15-10-16(15)19(24)21-11-13-3-2-4-14(9-13)23-7-5-17(22-23)20(25)26/h2-9,15-16H,10-11H2,1H3,(H,21,24)(H,25,26)
InChIKeyVFUFORWHCYLCGT-UHFFFAOYSA-N
XLogP3.36
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-[[[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid with MolForge

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Related Compounds

1-[3-[(spiro[2.4]heptane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629616
1-[3-[(oxane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629410
1-[3-[[(1-propanoylpiperidine-2-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629457
1-[3-[[(1-butanoylpiperidine-3-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629660
1-[3-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629527
1-[3-[(3-ethylpentanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629691
1-[3-[[(2-cyclopentyloxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629445
1-[3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120630002
1-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629644
1-[3-[[(2-tert-butylsulfonylacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629364
1-[3-[(4-methoxybutanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629976
1-[3-[(3-butylsulfanylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629957

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[[[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid (CID 120629244) is 1-[3-[[[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[[[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[[[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid is Cc1ccsc1C1CC1C(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1.
What is the InChIKey of 1-[3-[[[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid?
The InChIKey is VFUFORWHCYLCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-12-6-8-27-18(12)15-10-16(15)19(24)21-11-13-3-2-4-14(9-13)23-7-5-17(22-23)20(25)26/h2-9,15-16H,10-11H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 1-[3-[[[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid?
1-[3-[[[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid has a molecular weight of 381.46 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 120629244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).