3-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]benzoic acid

C21H21ClN4O3 — CID 18449902

IUPAC3-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]benzoic acid
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C21H21ClN4O3/c1-21(2,3)17-12-18(24-20(29)23-15-9-7-14(22)8-10-15)26(25-17)16-6-4-5-13(11-16)19(27)28/h4-12H,1-3H3,(H,27,28)(H2,23,24,29)
InChIKeyROKITQLPDNXFLE-UHFFFAOYSA-N
MW412.88 g/mol
LogP5.17
Rot. Bonds4

About 3-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]benzoic acid

3-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]benzoic acid (PubChem CID 18449902) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 3-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]benzoic acid
PubChem CID18449902
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name3-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]benzoic acid
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C21H21ClN4O3/c1-21(2,3)17-12-18(24-20(29)23-15-9-7-14(22)8-10-15)26(25-17)16-6-4-5-13(11-16)19(27)28/h4-12H,1-3H3,(H,27,28)(H2,23,24,29)
InChIKeyROKITQLPDNXFLE-UHFFFAOYSA-N
XLogP5.17
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.88
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]benzoic acid (CID 18449902) is 3-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]benzoic acid is CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]benzoic acid?
The InChIKey is ROKITQLPDNXFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-21(2,3)17-12-18(24-20(29)23-15-9-7-14(22)8-10-15)26(25-17)16-6-4-5-13(11-16)19(27)28/h4-12H,1-3H3,(H,27,28)(H2,23,24,29).
What are the key properties of 3-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]benzoic acid?
3-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]benzoic acid has a molecular weight of 412.88 g/mol, XLogP of 5.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 18449902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).