4-isocyano-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)pyrazol-5-amine

C27H32N6O — CID 167362366

IUPAC4-isocyano-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)pyrazol-5-amine
SMILES[C-]#[N+]c1c(-c2ccc(Oc3ccccc3)cc2)nn(C2CCC(N3CCN(C)CC3)CC2)c1N
InChIInChI=1S/C27H32N6O/c1-29-26-25(20-8-14-24(15-9-20)34-23-6-4-3-5-7-23)30-33(27(26)28)22-12-10-21(11-13-22)32-18-16-31(2)17-19-32/h3-9,14-15,21-22H,10-13,16-19,28H2,2H3
InChIKeyJJODMCPDHZJTBD-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.21
Rot. Bonds5

About 4-isocyano-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)pyrazol-5-amine

4-isocyano-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)pyrazol-5-amine (PubChem CID 167362366) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is 4-isocyano-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)pyrazol-5-amine.

Molecular Properties

Compound Name4-isocyano-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)pyrazol-5-amine
PubChem CID167362366
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC Name4-isocyano-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)pyrazol-5-amine
SMILES[C-]#[N+]c1c(-c2ccc(Oc3ccccc3)cc2)nn(C2CCC(N3CCN(C)CC3)CC2)c1N
InChIInChI=1S/C27H32N6O/c1-29-26-25(20-8-14-24(15-9-20)34-23-6-4-3-5-7-23)30-33(27(26)28)22-12-10-21(11-13-22)32-18-16-31(2)17-19-32/h3-9,14-15,21-22H,10-13,16-19,28H2,2H3
InChIKeyJJODMCPDHZJTBD-UHFFFAOYSA-N
XLogP5.21
TPSA63.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-methylpiperazin-1-yl)cyclobutyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 22347356
1-methyl-4-[4-[3-(4-phenoxyphenyl)pyrrol-1-yl]cyclohexyl]piperazine
CID 156724503
1-[4-[4-(azetidin-3-yl)piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 162719607
1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-4-isocyanopyrazol-5-amine
CID 123183633
7-[3-(4-methylpiperazin-1-yl)cyclopentyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 10234440
tris(2-hydroxybutanedioic acid);1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 159386568
4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]cyclohexan-1-one
CID 155345601
3-(4-phenoxyphenyl)-1-[1-(1-piperidin-4-ylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 139945625
acetic acid;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162318855
1-[7-(1-methylazetidin-3-yl)-7-azaspiro[3.5]nonan-2-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 178016169
5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 90136332
[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethanone
CID 6539955

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)pyrazol-5-amine?
The IUPAC name of 4-isocyano-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)pyrazol-5-amine (CID 167362366) is 4-isocyano-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)pyrazol-5-amine.
What is the SMILES notation for 4-isocyano-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)pyrazol-5-amine?
The canonical SMILES for 4-isocyano-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)pyrazol-5-amine is [C-]#[N+]c1c(-c2ccc(Oc3ccccc3)cc2)nn(C2CCC(N3CCN(C)CC3)CC2)c1N.
What is the InChIKey of 4-isocyano-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)pyrazol-5-amine?
The InChIKey is JJODMCPDHZJTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O/c1-29-26-25(20-8-14-24(15-9-20)34-23-6-4-3-5-7-23)30-33(27(26)28)22-12-10-21(11-13-22)32-18-16-31(2)17-19-32/h3-9,14-15,21-22H,10-13,16-19,28H2,2H3.
What are the key properties of 4-isocyano-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)pyrazol-5-amine?
4-isocyano-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)pyrazol-5-amine has a molecular weight of 456.59 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)pyrazol-5-amine is sourced from PubChem (CID 167362366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).