2-[4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]acetic acid

C23H21ClF2N4O4 — CID 58810214

IUPAC2-[4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]acetic acid
SMILESCCCCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C23H21ClF2N4O4/c1-2-3-8-30(14-6-4-13(5-7-14)9-21(31)32)23(34)19-12-20(29-28-19)27-22(33)15-10-17(25)18(26)11-16(15)24/h4-7,10-12H,2-3,8-9H2,1H3,(H,31,32)(H2,27,28,29,33)
InChIKeyBHGGYUWSVPWOEV-UHFFFAOYSA-N
MW490.89 g/mol
LogP4.67
Rot. Bonds9

About 2-[4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]acetic acid

2-[4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]acetic acid (PubChem CID 58810214) has the molecular formula C23H21ClF2N4O4 and a molecular weight of 490.89 g/mol. Its IUPAC name is 2-[4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]acetic acid
PubChem CID58810214
Molecular FormulaC23H21ClF2N4O4
Molecular Weight490.89 g/mol
Exact Mass490.12
IUPAC Name2-[4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]acetic acid
SMILESCCCCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C23H21ClF2N4O4/c1-2-3-8-30(14-6-4-13(5-7-14)9-21(31)32)23(34)19-12-20(29-28-19)27-22(33)15-10-17(25)18(26)11-16(15)24/h4-7,10-12H,2-3,8-9H2,1H3,(H,31,32)(H2,27,28,29,33)
InChIKeyBHGGYUWSVPWOEV-UHFFFAOYSA-N
XLogP4.67
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.89
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]acetic acid (CID 58810214) is 2-[4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]acetic acid is CCCCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]acetic acid?
The InChIKey is BHGGYUWSVPWOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N4O4/c1-2-3-8-30(14-6-4-13(5-7-14)9-21(31)32)23(34)19-12-20(29-28-19)27-22(33)15-10-17(25)18(26)11-16(15)24/h4-7,10-12H,2-3,8-9H2,1H3,(H,31,32)(H2,27,28,29,33).
What are the key properties of 2-[4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]acetic acid?
2-[4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]acetic acid has a molecular weight of 490.89 g/mol, XLogP of 4.67, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 58810214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).