1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]urea

C25H28N6O — CID 78832409

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]urea
SMILESCc1cc(C)n(CCCNC(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)n1
InChIInChI=1S/C25H28N6O/c1-19-16-20(2)30(28-19)15-9-14-26-25(32)27-17-22-18-31(23-12-7-4-8-13-23)29-24(22)21-10-5-3-6-11-21/h3-8,10-13,16,18H,9,14-15,17H2,1-2H3,(H2,26,27,32)
InChIKeyMSJFVHSWOXKIPS-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.24
Rot. Bonds8

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]urea

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]urea (PubChem CID 78832409) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]urea
PubChem CID78832409
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]urea
SMILESCc1cc(C)n(CCCNC(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)n1
InChIInChI=1S/C25H28N6O/c1-19-16-20(2)30(28-19)15-9-14-26-25(32)27-17-22-18-31(23-12-7-4-8-13-23)29-24(22)21-10-5-3-6-11-21/h3-8,10-13,16,18H,9,14-15,17H2,1-2H3,(H2,26,27,32)
InChIKeyMSJFVHSWOXKIPS-UHFFFAOYSA-N
XLogP4.24
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
CID 19325039
2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid
CID 113363032
N-[(1,3-diphenylpyrazol-4-yl)methyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19279614
1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 19332430
4-[(1-methyl-3-phenylpyrazol-4-yl)methylcarbamoylamino]butanoic acid
CID 122009577
1-(1,3-benzodioxol-4-ylmethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 71938098
2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]acetamide
CID 55783699
5-(carbamoylamino)-N-[(1,3-diphenylpyrazol-4-yl)methyl]pentanamide
CID 31340751
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methoxyphenyl)methyl]urea
CID 38159279
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)ethanamine
CID 25382523
[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8725416
1-butyl-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
CID 19325003

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]urea (CID 78832409) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]urea is Cc1cc(C)n(CCCNC(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)n1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]urea?
The InChIKey is MSJFVHSWOXKIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c1-19-16-20(2)30(28-19)15-9-14-26-25(32)27-17-22-18-31(23-12-7-4-8-13-23)29-24(22)21-10-5-3-6-11-21/h3-8,10-13,16,18H,9,14-15,17H2,1-2H3,(H2,26,27,32).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]urea?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]urea has a molecular weight of 428.54 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 78832409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).