1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-(5-methylhexan-2-yl)urea

C21H32N4O — CID 78833744

IUPAC1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-(5-methylhexan-2-yl)urea
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)NC(C)CCC(C)C
InChIInChI=1S/C21H32N4O/c1-15(2)12-13-16(3)22-21(26)24(6)14-20-17(4)23-25(18(20)5)19-10-8-7-9-11-19/h7-11,15-16H,12-14H2,1-6H3,(H,22,26)
InChIKeyVKJABFUZXPVIHV-UHFFFAOYSA-N
MW356.51 g/mol
LogP4.46
Rot. Bonds7

About 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-(5-methylhexan-2-yl)urea

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-(5-methylhexan-2-yl)urea (PubChem CID 78833744) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-(5-methylhexan-2-yl)urea.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-(5-methylhexan-2-yl)urea
PubChem CID78833744
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-(5-methylhexan-2-yl)urea
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)NC(C)CCC(C)C
InChIInChI=1S/C21H32N4O/c1-15(2)12-13-16(3)22-21(26)24(6)14-20-17(4)23-25(18(20)5)19-10-8-7-9-11-19/h7-11,15-16H,12-14H2,1-6H3,(H,22,26)
InChIKeyVKJABFUZXPVIHV-UHFFFAOYSA-N
XLogP4.46
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-(5-methylhexan-2-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 78889726
3-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea
CID 27533724
(2R)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid
CID 97065604
3-acetamido-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3-phenylpropanamide
CID 55363766
2-chloro-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55363738
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,3,3-trimethylbutanamide
CID 78799265
4-tert-butyl-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]benzamide
CID 55371596
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,3-dimethylthiourea
CID 9218554
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-propan-2-ylsulfanylbenzamide
CID 55371620
3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea
CID 97001820
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,6-dimethylpyridine-3-carboxamide
CID 51331839
N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]-2-phenylacetamide
CID 9140605

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-(5-methylhexan-2-yl)urea?
The IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-(5-methylhexan-2-yl)urea (CID 78833744) is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-(5-methylhexan-2-yl)urea.
What is the SMILES notation for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-(5-methylhexan-2-yl)urea?
The canonical SMILES for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-(5-methylhexan-2-yl)urea is Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)NC(C)CCC(C)C.
What is the InChIKey of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-(5-methylhexan-2-yl)urea?
The InChIKey is VKJABFUZXPVIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O/c1-15(2)12-13-16(3)22-21(26)24(6)14-20-17(4)23-25(18(20)5)19-10-8-7-9-11-19/h7-11,15-16H,12-14H2,1-6H3,(H,22,26).
What are the key properties of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-(5-methylhexan-2-yl)urea?
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-(5-methylhexan-2-yl)urea has a molecular weight of 356.51 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-(5-methylhexan-2-yl)urea is sourced from PubChem (CID 78833744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).