3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-methoxyethyl)-N-pentan-3-yl-1H-pyrazole-5-carboxamide

C19H23ClF2N4O3 — CID 15948822

IUPAC3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-methoxyethyl)-N-pentan-3-yl-1H-pyrazole-5-carboxamide
SMILESCCC(CC)N(CCOC)C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1
InChIInChI=1S/C19H23ClF2N4O3/c1-4-11(5-2)26(6-7-29-3)19(28)16-10-17(25-24-16)23-18(27)12-8-14(21)15(22)9-13(12)20/h8-11H,4-7H2,1-3H3,(H2,23,24,25,27)
InChIKeyRHRXGCLNHSBCTD-UHFFFAOYSA-N
MW428.87 g/mol
LogP3.87
Rot. Bonds9

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

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-methoxyethyl)-N-pentan-3-yl-1H-pyrazole-5-carboxamide (PubChem CID 15948822) has the molecular formula C19H23ClF2N4O3 and a molecular weight of 428.87 g/mol. Its IUPAC name is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-methoxyethyl)-N-pentan-3-yl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-methoxyethyl)-N-pentan-3-yl-1H-pyrazole-5-carboxamide
PubChem CID15948822
Molecular FormulaC19H23ClF2N4O3
Molecular Weight428.87 g/mol
Exact Mass428.14
IUPAC Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-methoxyethyl)-N-pentan-3-yl-1H-pyrazole-5-carboxamide
SMILESCCC(CC)N(CCOC)C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1
InChIInChI=1S/C19H23ClF2N4O3/c1-4-11(5-2)26(6-7-29-3)19(28)16-10-17(25-24-16)23-18(27)12-8-14(21)15(22)9-13(12)20/h8-11H,4-7H2,1-3H3,(H2,23,24,25,27)
InChIKeyRHRXGCLNHSBCTD-UHFFFAOYSA-N
XLogP3.87
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[2-(dimethylamino)ethyl]-N-ethyl-1H-pyrazole-5-carboxamide;dihydrochloride
CID 69278555
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-methoxy-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide
CID 58810334
ethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate
CID 75501249
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-ethyl-2-methyl-1,3-oxazol-5-yl)methyl]-1H-pyrazole-5-carboxamide
CID 15947474
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 58810350
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-cyclohexyl-1H-pyrazole-5-carboxamide
CID 15948590
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1H-pyrazole-5-carboxamide
CID 91049107
2-chloro-N-[5-[1-[(4-ethyl-6-methyl-3-pyridinyl)methylamino]ethenyl]-1H-pyrazol-3-yl]-4,5-difluorobenzamide
CID 143337595
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[3-[1-(dimethylamino)ethylideneamino]phenyl]methyl]-1H-pyrazole-5-carboxamide
CID 58810283
N-[[3-(1-aminoethylideneamino)phenyl]methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 58810250
N-(1,3-benzothiazol-2-ylmethyl)-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 15948358

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-methoxyethyl)-N-pentan-3-yl-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-methoxyethyl)-N-pentan-3-yl-1H-pyrazole-5-carboxamide (CID 15948822) is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-methoxyethyl)-N-pentan-3-yl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-methoxyethyl)-N-pentan-3-yl-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-methoxyethyl)-N-pentan-3-yl-1H-pyrazole-5-carboxamide is CCC(CC)N(CCOC)C(=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-(2-methoxyethyl)-N-pentan-3-yl-1H-pyrazole-5-carboxamide?
The InChIKey is RHRXGCLNHSBCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF2N4O3/c1-4-11(5-2)26(6-7-29-3)19(28)16-10-17(25-24-16)23-18(27)12-8-14(21)15(22)9-13(12)20/h8-11H,4-7H2,1-3H3,(H2,23,24,25,27).
What are the key properties of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-methoxyethyl)-N-pentan-3-yl-1H-pyrazole-5-carboxamide?
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-methoxyethyl)-N-pentan-3-yl-1H-pyrazole-5-carboxamide has a molecular weight of 428.87 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 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-methoxyethyl)-N-pentan-3-yl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 15948822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).