1-(4,4-difluorocyclohexyl)-5-[[2-(2-nitrophenyl)acetyl]amino]pyrazole-4-carboxamide

C18H19F2N5O4 — CID 91357018

IUPAC1-(4,4-difluorocyclohexyl)-5-[[2-(2-nitrophenyl)acetyl]amino]pyrazole-4-carboxamide
SMILESNC(=O)c1cnn(C2CCC(F)(F)CC2)c1NC(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H19F2N5O4/c19-18(20)7-5-12(6-8-18)24-17(13(10-22-24)16(21)27)23-15(26)9-11-3-1-2-4-14(11)25(28)29/h1-4,10,12H,5-9H2,(H2,21,27)(H,23,26)
InChIKeyNYFWKBLHQGZXDF-UHFFFAOYSA-N
MW407.38 g/mol
LogP2.82
Rot. Bonds6

About 1-(4,4-difluorocyclohexyl)-5-[[2-(2-nitrophenyl)acetyl]amino]pyrazole-4-carboxamide

1-(4,4-difluorocyclohexyl)-5-[[2-(2-nitrophenyl)acetyl]amino]pyrazole-4-carboxamide (PubChem CID 91357018) has the molecular formula C18H19F2N5O4 and a molecular weight of 407.38 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-5-[[2-(2-nitrophenyl)acetyl]amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-5-[[2-(2-nitrophenyl)acetyl]amino]pyrazole-4-carboxamide
PubChem CID91357018
Molecular FormulaC18H19F2N5O4
Molecular Weight407.38 g/mol
Exact Mass407.14
IUPAC Name1-(4,4-difluorocyclohexyl)-5-[[2-(2-nitrophenyl)acetyl]amino]pyrazole-4-carboxamide
SMILESNC(=O)c1cnn(C2CCC(F)(F)CC2)c1NC(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H19F2N5O4/c19-18(20)7-5-12(6-8-18)24-17(13(10-22-24)16(21)27)23-15(26)9-11-3-1-2-4-14(11)25(28)29/h1-4,10,12H,5-9H2,(H2,21,27)(H,23,26)
InChIKeyNYFWKBLHQGZXDF-UHFFFAOYSA-N
XLogP2.82
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4,4-difluorocyclohexyl)-6-[(2-nitrophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137176912
N-(3,5-dibromopyrazin-2-yl)-2-(2-nitrophenyl)acetamide
CID 103756213
N-[1-(hydroxymethyl)cyclopropyl]-2-(2-nitrophenyl)acetamide
CID 115764632
N-(1-methylpyrazol-3-yl)-2-(2-nitrophenyl)acetamide
CID 16962879
N-[(3S)-1-cyclopropylpyrrolidin-3-yl]-2-(2-nitrophenyl)acetamide
CID 94795717
2-(2-nitrophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(2-nitrophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90163241
1-methyl-5-[(2-phenylacetyl)amino]pyrazole-4-carboxamide
CID 110472119
N-(2,6-dimethylphenyl)-2-(2-nitrophenyl)acetamide
CID 3384916
N-(4-anilinophenyl)-2-(2-nitrophenyl)acetamide
CID 887556
N-(2-bromophenyl)-2-(2-nitrophenyl)acetamide
CID 885126
N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(2-nitrophenyl)acetamide
CID 56536137
1-cyclopropyl-2-(2-nitrophenyl)ethanone
CID 61055692

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-5-[[2-(2-nitrophenyl)acetyl]amino]pyrazole-4-carboxamide?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-5-[[2-(2-nitrophenyl)acetyl]amino]pyrazole-4-carboxamide (CID 91357018) is 1-(4,4-difluorocyclohexyl)-5-[[2-(2-nitrophenyl)acetyl]amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-5-[[2-(2-nitrophenyl)acetyl]amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-5-[[2-(2-nitrophenyl)acetyl]amino]pyrazole-4-carboxamide is NC(=O)c1cnn(C2CCC(F)(F)CC2)c1NC(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-5-[[2-(2-nitrophenyl)acetyl]amino]pyrazole-4-carboxamide?
The InChIKey is NYFWKBLHQGZXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O4/c19-18(20)7-5-12(6-8-18)24-17(13(10-22-24)16(21)27)23-15(26)9-11-3-1-2-4-14(11)25(28)29/h1-4,10,12H,5-9H2,(H2,21,27)(H,23,26).
What are the key properties of 1-(4,4-difluorocyclohexyl)-5-[[2-(2-nitrophenyl)acetyl]amino]pyrazole-4-carboxamide?
1-(4,4-difluorocyclohexyl)-5-[[2-(2-nitrophenyl)acetyl]amino]pyrazole-4-carboxamide has a molecular weight of 407.38 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-5-[[2-(2-nitrophenyl)acetyl]amino]pyrazole-4-carboxamide is sourced from PubChem (CID 91357018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).