N-anilino-N'-[5-(cyclohexylamino)-1,3-diphenylpyrazol-4-yl]benzenecarboximidamide

C34H34N6 — CID 11813396

IUPACN-anilino-N'-[5-(cyclohexylamino)-1,3-diphenylpyrazol-4-yl]benzenecarboximidamide
SMILESc1ccc(NN/C(=N/c2c(-c3ccccc3)nn(-c3ccccc3)c2NC2CCCCC2)c2ccccc2)cc1
InChIInChI=1S/C34H34N6/c1-6-16-26(17-7-1)31-32(36-33(27-18-8-2-9-19-27)38-37-29-22-12-4-13-23-29)34(35-28-20-10-3-11-21-28)40(39-31)30-24-14-5-15-25-30/h1-2,4-9,12-19,22-25,28,35,37H,3,10-11,20-21H2,(H,36,38)
InChIKeyVYJDRBVEFSIVNP-UHFFFAOYSA-N
MW526.69 g/mol
LogP7.98
Rot. Bonds8

About N-anilino-N'-[5-(cyclohexylamino)-1,3-diphenylpyrazol-4-yl]benzenecarboximidamide

N-anilino-N'-[5-(cyclohexylamino)-1,3-diphenylpyrazol-4-yl]benzenecarboximidamide (PubChem CID 11813396) has the molecular formula C34H34N6 and a molecular weight of 526.69 g/mol. Its IUPAC name is N-anilino-N'-[5-(cyclohexylamino)-1,3-diphenylpyrazol-4-yl]benzenecarboximidamide.

Molecular Properties

Compound NameN-anilino-N'-[5-(cyclohexylamino)-1,3-diphenylpyrazol-4-yl]benzenecarboximidamide
PubChem CID11813396
Molecular FormulaC34H34N6
Molecular Weight526.69 g/mol
Exact Mass526.28
IUPAC NameN-anilino-N'-[5-(cyclohexylamino)-1,3-diphenylpyrazol-4-yl]benzenecarboximidamide
SMILESc1ccc(NN/C(=N/c2c(-c3ccccc3)nn(-c3ccccc3)c2NC2CCCCC2)c2ccccc2)cc1
InChIInChI=1S/C34H34N6/c1-6-16-26(17-7-1)31-32(36-33(27-18-8-2-9-19-27)38-37-29-22-12-4-13-23-29)34(35-28-20-10-3-11-21-28)40(39-31)30-24-14-5-15-25-30/h1-2,4-9,12-19,22-25,28,35,37H,3,10-11,20-21H2,(H,36,38)
InChIKeyVYJDRBVEFSIVNP-UHFFFAOYSA-N
XLogP7.98
TPSA66.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.69
LogP ≤ 57.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(2-Aminoanilino)-1,3-diphenylpyrazole
CID 2416350
N2-[2-(4-methylphenyl)-5-phenyl-3-pyrazolyl]benzene-1,2-diamine
CID 2423952
N-cyclopropyl-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzenecarboximidamide
CID 2324488
N-(1,3-diphenylpyrazol-5-yl)-N'-methylmethanimidamide
CID 52942057
N-(1,3-diphenylpyrazol-5-yl)-N'-methylpropanimidamide
CID 52940872
N-(1,3-diphenylpyrazol-5-yl)-N'-methylethanimidamide
CID 52945700
3-Anilino-1,5-diphenylpyrazole
CID 1185824
N-decyl-1,3-diphenylpyrazol-5-amine
CID 89968523
N-nonyl-1,3-diphenylpyrazol-5-amine
CID 117649186
3-Methyl-1,5-diphenyl-1,6,7,8-tetrahydropyrazolo(3,4-b)(1,4)diazepine
CID 135513864
N-benzyl-5-methyl-2-phenylpyrazol-3-amine
CID 15721950
3-[5-Amino-1-(4-fluorophenyl)-3-phenyl-1H-pyrazol-4-YL]-1-(2-phenylethyl)urea
CID 42684976

Frequently Asked Questions

What is the IUPAC name of N-anilino-N'-[5-(cyclohexylamino)-1,3-diphenylpyrazol-4-yl]benzenecarboximidamide?
The IUPAC name of N-anilino-N'-[5-(cyclohexylamino)-1,3-diphenylpyrazol-4-yl]benzenecarboximidamide (CID 11813396) is N-anilino-N'-[5-(cyclohexylamino)-1,3-diphenylpyrazol-4-yl]benzenecarboximidamide.
What is the SMILES notation for N-anilino-N'-[5-(cyclohexylamino)-1,3-diphenylpyrazol-4-yl]benzenecarboximidamide?
The canonical SMILES for N-anilino-N'-[5-(cyclohexylamino)-1,3-diphenylpyrazol-4-yl]benzenecarboximidamide is c1ccc(NN/C(=N/c2c(-c3ccccc3)nn(-c3ccccc3)c2NC2CCCCC2)c2ccccc2)cc1.
What is the InChIKey of N-anilino-N'-[5-(cyclohexylamino)-1,3-diphenylpyrazol-4-yl]benzenecarboximidamide?
The InChIKey is VYJDRBVEFSIVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6/c1-6-16-26(17-7-1)31-32(36-33(27-18-8-2-9-19-27)38-37-29-22-12-4-13-23-29)34(35-28-20-10-3-11-21-28)40(39-31)30-24-14-5-15-25-30/h1-2,4-9,12-19,22-25,28,35,37H,3,10-11,20-21H2,(H,36,38).
What are the key properties of N-anilino-N'-[5-(cyclohexylamino)-1,3-diphenylpyrazol-4-yl]benzenecarboximidamide?
N-anilino-N'-[5-(cyclohexylamino)-1,3-diphenylpyrazol-4-yl]benzenecarboximidamide has a molecular weight of 526.69 g/mol, XLogP of 7.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-anilino-N'-[5-(cyclohexylamino)-1,3-diphenylpyrazol-4-yl]benzenecarboximidamide is sourced from PubChem (CID 11813396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).