4-[(2-chlorophenyl)methyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]piperazin-1-amine

C23H26ClN5 — CID 90805690

IUPAC4-[(2-chlorophenyl)methyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]piperazin-1-amine
SMILESCc1nn(-c2ccccc2)c(C)c1C=C1CN(Cc2ccccc2Cl)CCN1N
InChIInChI=1S/C23H26ClN5/c1-17-22(18(2)29(26-17)20-9-4-3-5-10-20)14-21-16-27(12-13-28(21)25)15-19-8-6-7-11-23(19)24/h3-11,14H,12-13,15-16,25H2,1-2H3
InChIKeyJLJBRROYTMNVKC-UHFFFAOYSA-N
MW407.95 g/mol
LogP4.17
Rot. Bonds4

About 4-[(2-chlorophenyl)methyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]piperazin-1-amine

4-[(2-chlorophenyl)methyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]piperazin-1-amine (PubChem CID 90805690) has the molecular formula C23H26ClN5 and a molecular weight of 407.95 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]piperazin-1-amine.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]piperazin-1-amine
PubChem CID90805690
Molecular FormulaC23H26ClN5
Molecular Weight407.95 g/mol
Exact Mass407.19
IUPAC Name4-[(2-chlorophenyl)methyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]piperazin-1-amine
SMILESCc1nn(-c2ccccc2)c(C)c1C=C1CN(Cc2ccccc2Cl)CCN1N
InChIInChI=1S/C23H26ClN5/c1-17-22(18(2)29(26-17)20-9-4-3-5-10-20)14-21-16-27(12-13-28(21)25)15-19-8-6-7-11-23(19)24/h3-11,14H,12-13,15-16,25H2,1-2H3
InChIKeyJLJBRROYTMNVKC-UHFFFAOYSA-N
XLogP4.17
TPSA50.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.95
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]piperazin-1-amine
CID 141411781
1-[(2,4-dichlorophenyl)methyl]-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylpiperazine
CID 22208018
1-[(2-chlorophenyl)methyl]-4-phenylpiperazine
CID 765042
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22771888
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(2-fluorophenyl)methyl]piperazine
CID 90507602
N-(4-benzylpiperazin-1-yl)-1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methanimine
CID 2322272
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylmethanimine
CID 67710570
3,5-dimethyl-1-phenyl-4-[(Z)-prop-1-enyl]pyrazole
CID 143867977
1-[(2-chlorophenyl)methyl]-3-methylimidazolidine
CID 129042674
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-(naphthalen-1-ylmethyl)piperazine
CID 90507603
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidenehydrazine
CID 699347
2-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanol
CID 110880028

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]piperazin-1-amine?
The IUPAC name of 4-[(2-chlorophenyl)methyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]piperazin-1-amine (CID 90805690) is 4-[(2-chlorophenyl)methyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]piperazin-1-amine.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]piperazin-1-amine?
The canonical SMILES for 4-[(2-chlorophenyl)methyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]piperazin-1-amine is Cc1nn(-c2ccccc2)c(C)c1C=C1CN(Cc2ccccc2Cl)CCN1N.
What is the InChIKey of 4-[(2-chlorophenyl)methyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]piperazin-1-amine?
The InChIKey is JLJBRROYTMNVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5/c1-17-22(18(2)29(26-17)20-9-4-3-5-10-20)14-21-16-27(12-13-28(21)25)15-19-8-6-7-11-23(19)24/h3-11,14H,12-13,15-16,25H2,1-2H3.
What are the key properties of 4-[(2-chlorophenyl)methyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]piperazin-1-amine?
4-[(2-chlorophenyl)methyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]piperazin-1-amine has a molecular weight of 407.95 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]piperazin-1-amine is sourced from PubChem (CID 90805690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).