3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

C18H16ClF2N5O3 — CID 15947474

IUPAC3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)methyl]-1H-pyrazole-5-carboxamide
SMILESCCc1nc(C)oc1CNC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1
InChIInChI=1S/C18H16ClF2N5O3/c1-3-13-15(29-8(2)23-13)7-22-18(28)14-6-16(26-25-14)24-17(27)9-4-11(20)12(21)5-10(9)19/h4-6H,3,7H2,1-2H3,(H,22,28)(H2,24,25,26,27)
InChIKeyKIMAPIPPEGHTNQ-UHFFFAOYSA-N
MW423.81 g/mol
LogP3.38
Rot. Bonds6

About 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)methyl]-1H-pyrazole-5-carboxamide (PubChem CID 15947474) has the molecular formula C18H16ClF2N5O3 and a molecular weight of 423.81 g/mol. Its IUPAC name is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)methyl]-1H-pyrazole-5-carboxamide
PubChem CID15947474
Molecular FormulaC18H16ClF2N5O3
Molecular Weight423.81 g/mol
Exact Mass423.09
IUPAC Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)methyl]-1H-pyrazole-5-carboxamide
SMILESCCc1nc(C)oc1CNC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1
InChIInChI=1S/C18H16ClF2N5O3/c1-3-13-15(29-8(2)23-13)7-22-18(28)14-6-16(26-25-14)24-17(27)9-4-11(20)12(21)5-10(9)19/h4-6H,3,7H2,1-2H3,(H,22,28)(H2,24,25,26,27)
InChIKeyKIMAPIPPEGHTNQ-UHFFFAOYSA-N
XLogP3.38
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.81
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(acetamidomethyl)-4-methyl-1,3-oxazol-5-yl]methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;dihydrochloride
CID 24952828
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 58810350
2-[[5-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]-4-methyl-1,3-oxazol-2-yl]methoxy]acetic acid
CID 24952482
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4,6-dimethyl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide
CID 58810240
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-methyl-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]methyl]-1H-pyrazole-5-carboxamide
CID 24953181
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-(5-methyl-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide
CID 24952835
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[2-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)methyl]-4-methyl-1,3-oxazol-5-yl]methyl]-1H-pyrazole-5-carboxamide
CID 90877124
2-chloro-N-[5-[1-[(4-ethyl-6-methyl-3-pyridinyl)methylamino]ethenyl]-1H-pyrazol-3-yl]-4,5-difluorobenzamide
CID 143337595
N-(1,3-benzothiazol-2-ylmethyl)-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 15948358
N-[[3-(1-aminoethylideneamino)phenyl]methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 58810250
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-methoxy-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide
CID 58810334
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-N-ethyl-1H-pyrazole-5-carboxamide;dihydrochloride
CID 69278555

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)methyl]-1H-pyrazole-5-carboxamide (CID 15947474) is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)methyl]-1H-pyrazole-5-carboxamide is CCc1nc(C)oc1CNC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1.
What is the InChIKey of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is KIMAPIPPEGHTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2N5O3/c1-3-13-15(29-8(2)23-13)7-22-18(28)14-6-16(26-25-14)24-17(27)9-4-11(20)12(21)5-10(9)19/h4-6H,3,7H2,1-2H3,(H,22,28)(H2,24,25,26,27).
What are the key properties of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)methyl]-1H-pyrazole-5-carboxamide?
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 423.81 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 15947474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).