1-[2-[(1R)-1-aminoethyl]-4-(diazenylmethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C19H26FN7O — CID 144556313

IUPAC1-[2-[(1R)-1-aminoethyl]-4-(diazenylmethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILES[H]/N=N/CC1CCC(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C([C@@H](C)N)C1
InChIInChI=1S/C19H26FN7O/c1-11(21)15-8-12(9-24-23)2-7-17(15)27-10-16(18(22)28)19(26-27)25-14-5-3-13(20)4-6-14/h3-6,10-12,15,17,23H,2,7-9,21H2,1H3,(H2,22,28)(H,25,26)/b24-23+/t11-,12?,15?,17?/m1/s1
InChIKeyPDVUHAYYDMOSBQ-KVTYXFESSA-N
MW387.46 g/mol
LogP3.20
Rot. Bonds7

About 1-[2-[(1R)-1-aminoethyl]-4-(diazenylmethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[2-[(1R)-1-aminoethyl]-4-(diazenylmethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 144556313) has the molecular formula C19H26FN7O and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-[2-[(1R)-1-aminoethyl]-4-(diazenylmethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R)-1-aminoethyl]-4-(diazenylmethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID144556313
Molecular FormulaC19H26FN7O
Molecular Weight387.46 g/mol
Exact Mass387.22
IUPAC Name1-[2-[(1R)-1-aminoethyl]-4-(diazenylmethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILES[H]/N=N/CC1CCC(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C([C@@H](C)N)C1
InChIInChI=1S/C19H26FN7O/c1-11(21)15-8-12(9-24-23)2-7-17(15)27-10-16(18(22)28)19(26-27)25-14-5-3-13(20)4-6-14/h3-6,10-12,15,17,23H,2,7-9,21H2,1H3,(H2,22,28)(H,25,26)/b24-23+/t11-,12?,15?,17?/m1/s1
InChIKeyPDVUHAYYDMOSBQ-KVTYXFESSA-N
XLogP3.20
TPSA135.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 1-[2-[(1R)-1-aminoethyl]-4-(diazenylmethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide with MolForge

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Related Compounds

1-[4-(cyclopropylmethoxy)-2-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 123311339
1-[(2S,4S)-4-amino-2-cyanocyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90367381
1-[(1S,2S,5R)-5-(dimethylamino)-2-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89471083
1-[(1S)-2-cyano-4-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130286232
1-[(1S,2S,4S)-2-cyano-4-(methylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89471480
1-[5-(dimethylamino)-2-(methyliminomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 123500417
1-[(1S,4R)-2-cyano-4-hydroxycyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130284723
cis-methyl (1S,3S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexane-1-carboxylate
CID 90367168
[4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl]-ethylcarbamic acid
CID 130273329
1-[(3R)-3-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 129199253
1-[(3R,4S)-3-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343530
1-[(1S,2S,4R)-4-[cyclopropylmethyl(methyl)amino]-2-methylcyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 130285438

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R)-1-aminoethyl]-4-(diazenylmethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[2-[(1R)-1-aminoethyl]-4-(diazenylmethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 144556313) is 1-[2-[(1R)-1-aminoethyl]-4-(diazenylmethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[2-[(1R)-1-aminoethyl]-4-(diazenylmethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[2-[(1R)-1-aminoethyl]-4-(diazenylmethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is [H]/N=N/CC1CCC(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C([C@@H](C)N)C1.
What is the InChIKey of 1-[2-[(1R)-1-aminoethyl]-4-(diazenylmethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is PDVUHAYYDMOSBQ-KVTYXFESSA-N. The full InChI is InChI=1S/C19H26FN7O/c1-11(21)15-8-12(9-24-23)2-7-17(15)27-10-16(18(22)28)19(26-27)25-14-5-3-13(20)4-6-14/h3-6,10-12,15,17,23H,2,7-9,21H2,1H3,(H2,22,28)(H,25,26)/b24-23+/t11-,12?,15?,17?/m1/s1.
What are the key properties of 1-[2-[(1R)-1-aminoethyl]-4-(diazenylmethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[2-[(1R)-1-aminoethyl]-4-(diazenylmethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 387.46 g/mol, XLogP of 3.20, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R)-1-aminoethyl]-4-(diazenylmethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 144556313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).