3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-4-methylbenzoic acid

C19H18ClN3O4 — CID 4695206

IUPAC3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)c1ccc(Cn2nc(C)c(Cl)c2C)o1
InChIInChI=1S/C19H18ClN3O4/c1-10-4-5-13(19(25)26)8-15(10)21-18(24)16-7-6-14(27-16)9-23-12(3)17(20)11(2)22-23/h4-8H,9H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyXIQFUQGOPOZGFP-UHFFFAOYSA-N
MW387.82 g/mol
LogP4.05
Rot. Bonds5

About 3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-4-methylbenzoic acid

3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-4-methylbenzoic acid (PubChem CID 4695206) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is 3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-4-methylbenzoic acid
PubChem CID4695206
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Name3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)c1ccc(Cn2nc(C)c(Cl)c2C)o1
InChIInChI=1S/C19H18ClN3O4/c1-10-4-5-13(19(25)26)8-15(10)21-18(24)16-7-6-14(27-16)9-23-12(3)17(20)11(2)22-23/h4-8H,9H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyXIQFUQGOPOZGFP-UHFFFAOYSA-N
XLogP4.05
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-4-methylbenzoic acid (CID 4695206) is 3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)c1ccc(Cn2nc(C)c(Cl)c2C)o1.
What is the InChIKey of 3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-4-methylbenzoic acid?
The InChIKey is XIQFUQGOPOZGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c1-10-4-5-13(19(25)26)8-15(10)21-18(24)16-7-6-14(27-16)9-23-12(3)17(20)11(2)22-23/h4-8H,9H2,1-3H3,(H,21,24)(H,25,26).
What are the key properties of 3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-4-methylbenzoic acid?
3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-4-methylbenzoic acid has a molecular weight of 387.82 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 4695206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).