3-[5-[(4-chlorophenyl)carbamoylamino]-3-prop-1-en-2-ylpyrazol-1-yl]benzoic acid

C20H17ClN4O3 — CID 89190606

IUPAC3-[5-[(4-chlorophenyl)carbamoylamino]-3-prop-1-en-2-ylpyrazol-1-yl]benzoic acid
SMILESC=C(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C20H17ClN4O3/c1-12(2)17-11-18(23-20(28)22-15-8-6-14(21)7-9-15)25(24-17)16-5-3-4-13(10-16)19(26)27/h3-11H,1H2,2H3,(H,26,27)(H2,22,23,28)
InChIKeyDPBHBFRLJNVHMW-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.90
Rot. Bonds5

About 3-[5-[(4-chlorophenyl)carbamoylamino]-3-prop-1-en-2-ylpyrazol-1-yl]benzoic acid

3-[5-[(4-chlorophenyl)carbamoylamino]-3-prop-1-en-2-ylpyrazol-1-yl]benzoic acid (PubChem CID 89190606) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is 3-[5-[(4-chlorophenyl)carbamoylamino]-3-prop-1-en-2-ylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(4-chlorophenyl)carbamoylamino]-3-prop-1-en-2-ylpyrazol-1-yl]benzoic acid
PubChem CID89190606
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Name3-[5-[(4-chlorophenyl)carbamoylamino]-3-prop-1-en-2-ylpyrazol-1-yl]benzoic acid
SMILESC=C(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C20H17ClN4O3/c1-12(2)17-11-18(23-20(28)22-15-8-6-14(21)7-9-15)25(24-17)16-5-3-4-13(10-16)19(26)27/h3-11H,1H2,2H3,(H,26,27)(H2,22,23,28)
InChIKeyDPBHBFRLJNVHMW-UHFFFAOYSA-N
XLogP4.90
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-chlorophenyl)carbamoylamino]-3-prop-1-en-2-ylpyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[5-[(4-chlorophenyl)carbamoylamino]-3-prop-1-en-2-ylpyrazol-1-yl]benzoic acid (CID 89190606) is 3-[5-[(4-chlorophenyl)carbamoylamino]-3-prop-1-en-2-ylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(4-chlorophenyl)carbamoylamino]-3-prop-1-en-2-ylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[5-[(4-chlorophenyl)carbamoylamino]-3-prop-1-en-2-ylpyrazol-1-yl]benzoic acid is C=C(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[5-[(4-chlorophenyl)carbamoylamino]-3-prop-1-en-2-ylpyrazol-1-yl]benzoic acid?
The InChIKey is DPBHBFRLJNVHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-12(2)17-11-18(23-20(28)22-15-8-6-14(21)7-9-15)25(24-17)16-5-3-4-13(10-16)19(26)27/h3-11H,1H2,2H3,(H,26,27)(H2,22,23,28).
What are the key properties of 3-[5-[(4-chlorophenyl)carbamoylamino]-3-prop-1-en-2-ylpyrazol-1-yl]benzoic acid?
3-[5-[(4-chlorophenyl)carbamoylamino]-3-prop-1-en-2-ylpyrazol-1-yl]benzoic acid has a molecular weight of 396.83 g/mol, XLogP of 4.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-chlorophenyl)carbamoylamino]-3-prop-1-en-2-ylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 89190606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).