1-N-[(4-chlorophenyl)methyl]-4-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethylpyrazole-1,4-dicarboxamide

C25H30ClN5O2 — CID 57406331

IUPAC1-N-[(4-chlorophenyl)methyl]-4-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethylpyrazole-1,4-dicarboxamide
SMILESCCN(CC)c1ccc(CNC(=O)c2c(C)nn(C(=O)NCc3ccc(Cl)cc3)c2C)cc1
InChIInChI=1S/C25H30ClN5O2/c1-5-30(6-2)22-13-9-20(10-14-22)15-27-24(32)23-17(3)29-31(18(23)4)25(33)28-16-19-7-11-21(26)12-8-19/h7-14H,5-6,15-16H2,1-4H3,(H,27,32)(H,28,33)
InChIKeyKUGHPHFVDWCPGE-UHFFFAOYSA-N
MW468.00 g/mol
LogP4.69
Rot. Bonds8

About 1-N-[(4-chlorophenyl)methyl]-4-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethylpyrazole-1,4-dicarboxamide

1-N-[(4-chlorophenyl)methyl]-4-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethylpyrazole-1,4-dicarboxamide (PubChem CID 57406331) has the molecular formula C25H30ClN5O2 and a molecular weight of 468.00 g/mol. Its IUPAC name is 1-N-[(4-chlorophenyl)methyl]-4-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethylpyrazole-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[(4-chlorophenyl)methyl]-4-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethylpyrazole-1,4-dicarboxamide
PubChem CID57406331
Molecular FormulaC25H30ClN5O2
Molecular Weight468.00 g/mol
Exact Mass467.21
IUPAC Name1-N-[(4-chlorophenyl)methyl]-4-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethylpyrazole-1,4-dicarboxamide
SMILESCCN(CC)c1ccc(CNC(=O)c2c(C)nn(C(=O)NCc3ccc(Cl)cc3)c2C)cc1
InChIInChI=1S/C25H30ClN5O2/c1-5-30(6-2)22-13-9-20(10-14-22)15-27-24(32)23-17(3)29-31(18(23)4)25(33)28-16-19-7-11-21(26)12-8-19/h7-14H,5-6,15-16H2,1-4H3,(H,27,32)(H,28,33)
InChIKeyKUGHPHFVDWCPGE-UHFFFAOYSA-N
XLogP4.69
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]acetamide
CID 100610001
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CID 26911967
(2S)-2-(4-chlorophenoxy)-N-[[4-(diethylamino)phenyl]methyl]propanamide
CID 100645893
2-(4-chlorophenyl)sulfanyl-N-[[4-(diethylamino)phenyl]methyl]butanamide
CID 133199616
N-[(4-chlorophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 715469
N-[(4-chlorophenyl)methyl]-6-(diethylamino)pyridazine-3-carboxamide
CID 109119900
N-[(4-chlorophenyl)methyl]-2-(diethylamino)pyrimidine-4-carboxamide
CID 109306052
N-[[4-(diethylamino)phenyl]methyl]-2-phenylacetamide
CID 99839692
N-[(4-chlorophenyl)methyl]-1-ethyl-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 35522172
1-[4-(diethylamino)phenyl]-3-[(4-methylphenyl)methyl]urea
CID 108899132
N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide
CID 40560911
1-benzyl-N-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
CID 9209843

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-chlorophenyl)methyl]-4-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethylpyrazole-1,4-dicarboxamide?
The IUPAC name of 1-N-[(4-chlorophenyl)methyl]-4-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethylpyrazole-1,4-dicarboxamide (CID 57406331) is 1-N-[(4-chlorophenyl)methyl]-4-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethylpyrazole-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[(4-chlorophenyl)methyl]-4-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethylpyrazole-1,4-dicarboxamide?
The canonical SMILES for 1-N-[(4-chlorophenyl)methyl]-4-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethylpyrazole-1,4-dicarboxamide is CCN(CC)c1ccc(CNC(=O)c2c(C)nn(C(=O)NCc3ccc(Cl)cc3)c2C)cc1.
What is the InChIKey of 1-N-[(4-chlorophenyl)methyl]-4-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethylpyrazole-1,4-dicarboxamide?
The InChIKey is KUGHPHFVDWCPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O2/c1-5-30(6-2)22-13-9-20(10-14-22)15-27-24(32)23-17(3)29-31(18(23)4)25(33)28-16-19-7-11-21(26)12-8-19/h7-14H,5-6,15-16H2,1-4H3,(H,27,32)(H,28,33).
What are the key properties of 1-N-[(4-chlorophenyl)methyl]-4-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethylpyrazole-1,4-dicarboxamide?
1-N-[(4-chlorophenyl)methyl]-4-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethylpyrazole-1,4-dicarboxamide has a molecular weight of 468.00 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-chlorophenyl)methyl]-4-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethylpyrazole-1,4-dicarboxamide is sourced from PubChem (CID 57406331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).