1-[5-(dimethylamino)-2-(methyliminomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C20H27FN6O — CID 123500417

IUPAC1-[5-(dimethylamino)-2-(methyliminomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESC/N=C/C1CCC(N(C)C)CC1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C20H27FN6O/c1-23-11-13-4-9-16(26(2)3)10-18(13)27-12-17(19(22)28)20(25-27)24-15-7-5-14(21)6-8-15/h5-8,11-13,16,18H,4,9-10H2,1-3H3,(H2,22,28)(H,24,25)/b23-11+
InChIKeyUCSYSIOQTOHZHZ-FOKLQQMPSA-N
MW386.48 g/mol
LogP2.84
Rot. Bonds6

About 1-[5-(dimethylamino)-2-(methyliminomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[5-(dimethylamino)-2-(methyliminomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 123500417) has the molecular formula C20H27FN6O and a molecular weight of 386.48 g/mol. Its IUPAC name is 1-[5-(dimethylamino)-2-(methyliminomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[5-(dimethylamino)-2-(methyliminomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID123500417
Molecular FormulaC20H27FN6O
Molecular Weight386.48 g/mol
Exact Mass386.22
IUPAC Name1-[5-(dimethylamino)-2-(methyliminomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESC/N=C/C1CCC(N(C)C)CC1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C20H27FN6O/c1-23-11-13-4-9-16(26(2)3)10-18(13)27-12-17(19(22)28)20(25-27)24-15-7-5-14(21)6-8-15/h5-8,11-13,16,18H,4,9-10H2,1-3H3,(H2,22,28)(H,24,25)/b23-11+
InChIKeyUCSYSIOQTOHZHZ-FOKLQQMPSA-N
XLogP2.84
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,2S,5R)-5-(dimethylamino)-2-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89471083
1-[(1S,2S,4S)-4-hydroxy-2-(methyliminomethyl)cyclohexyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide
CID 130284373
1-[(1S)-2-cyano-4-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130286232
[4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl]-ethylcarbamic acid
CID 130273329
3-(4-fluoroanilino)-1-[(1S,4R)-4-hydroxy-2-methyliminocyclohexyl]pyrazole-4-carboxamide
CID 130285610
1-[(2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90367239
3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89471120
3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89471123
1-[(1S,2S,4S)-2-cyano-4-(methylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89471480
cis-methyl (1S,3S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexane-1-carboxylate
CID 90367168
1-[(1S,4R)-2-cyano-4-hydroxycyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130284723
1-[(2S,4S)-4-amino-2-cyanocyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90367381

Frequently Asked Questions

What is the IUPAC name of 1-[5-(dimethylamino)-2-(methyliminomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[5-(dimethylamino)-2-(methyliminomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 123500417) is 1-[5-(dimethylamino)-2-(methyliminomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[5-(dimethylamino)-2-(methyliminomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[5-(dimethylamino)-2-(methyliminomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is C/N=C/C1CCC(N(C)C)CC1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.
What is the InChIKey of 1-[5-(dimethylamino)-2-(methyliminomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is UCSYSIOQTOHZHZ-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H27FN6O/c1-23-11-13-4-9-16(26(2)3)10-18(13)27-12-17(19(22)28)20(25-27)24-15-7-5-14(21)6-8-15/h5-8,11-13,16,18H,4,9-10H2,1-3H3,(H2,22,28)(H,24,25)/b23-11+.
What are the key properties of 1-[5-(dimethylamino)-2-(methyliminomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[5-(dimethylamino)-2-(methyliminomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 386.48 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(dimethylamino)-2-(methyliminomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 123500417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).