3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-hydroxyethyl)-N-phenyl-1H-pyrazole-5-carboxamide

C19H15ClF2N4O3 — CID 15948589

IUPAC3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-hydroxyethyl)-N-phenyl-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1cc(C(=O)N(CCO)c2ccccc2)[nH]n1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C19H15ClF2N4O3/c20-13-9-15(22)14(21)8-12(13)18(28)23-17-10-16(24-25-17)19(29)26(6-7-27)11-4-2-1-3-5-11/h1-5,8-10,27H,6-7H2,(H2,23,24,25,28)
InChIKeyIMGGRLJEIDLLQM-UHFFFAOYSA-N
MW420.80 g/mol
LogP3.23
Rot. Bonds6

About 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-hydroxyethyl)-N-phenyl-1H-pyrazole-5-carboxamide

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-hydroxyethyl)-N-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 15948589) has the molecular formula C19H15ClF2N4O3 and a molecular weight of 420.80 g/mol. Its IUPAC name is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-hydroxyethyl)-N-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-hydroxyethyl)-N-phenyl-1H-pyrazole-5-carboxamide
PubChem CID15948589
Molecular FormulaC19H15ClF2N4O3
Molecular Weight420.80 g/mol
Exact Mass420.08
IUPAC Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-hydroxyethyl)-N-phenyl-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1cc(C(=O)N(CCO)c2ccccc2)[nH]n1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C19H15ClF2N4O3/c20-13-9-15(22)14(21)8-12(13)18(28)23-17-10-16(24-25-17)19(29)26(6-7-27)11-4-2-1-3-5-11/h1-5,8-10,27H,6-7H2,(H2,23,24,25,28)
InChIKeyIMGGRLJEIDLLQM-UHFFFAOYSA-N
XLogP3.23
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.80
LogP ≤ 53.23
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 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-hydroxyethyl)-N-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-hydroxyethyl)-N-phenyl-1H-pyrazole-5-carboxamide (CID 15948589) is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-hydroxyethyl)-N-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-hydroxyethyl)-N-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-hydroxyethyl)-N-phenyl-1H-pyrazole-5-carboxamide is O=C(Nc1cc(C(=O)N(CCO)c2ccccc2)[nH]n1)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-hydroxyethyl)-N-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is IMGGRLJEIDLLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N4O3/c20-13-9-15(22)14(21)8-12(13)18(28)23-17-10-16(24-25-17)19(29)26(6-7-27)11-4-2-1-3-5-11/h1-5,8-10,27H,6-7H2,(H2,23,24,25,28).
What are the key properties of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-hydroxyethyl)-N-phenyl-1H-pyrazole-5-carboxamide?
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-hydroxyethyl)-N-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 420.80 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-hydroxyethyl)-N-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 15948589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).