1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,3-trimethylbutyl)urea

C13H24N4O — CID 99823434

IUPAC1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,3-trimethylbutyl)urea
SMILESCc1[nH]ncc1CNC(=O)NCC(C)(C)C(C)C
InChIInChI=1S/C13H24N4O/c1-9(2)13(4,5)8-15-12(18)14-6-11-7-16-17-10(11)3/h7,9H,6,8H2,1-5H3,(H,16,17)(H2,14,15,18)
InChIKeyFZTRSYMKFPMAER-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.20
Rot. Bonds5

About 1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,3-trimethylbutyl)urea

1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,3-trimethylbutyl)urea (PubChem CID 99823434) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,3-trimethylbutyl)urea.

Molecular Properties

Compound Name1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,3-trimethylbutyl)urea
PubChem CID99823434
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,3-trimethylbutyl)urea
SMILESCc1[nH]ncc1CNC(=O)NCC(C)(C)C(C)C
InChIInChI=1S/C13H24N4O/c1-9(2)13(4,5)8-15-12(18)14-6-11-7-16-17-10(11)3/h7,9H,6,8H2,1-5H3,(H,16,17)(H2,14,15,18)
InChIKeyFZTRSYMKFPMAER-UHFFFAOYSA-N
XLogP2.20
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-butyl-N'-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]urea
CID 4121012
N-[(3-methyl-1H-pyrazol-4-yl)methyl]-2-azaspiro[5.5]undecane-2-carboxamide
CID 127888702
2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-N-propan-2-ylacetamide
CID 43663763
1-butyl-3-[(1S)-1-(1H-pyrazol-4-yl)ethyl]urea
CID 97098545
(1S)-2,2-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]cyclopropane-1-carboxamide
CID 136580628
1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 47252490
1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
CID 91650103
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 154737640
1-methyl-3-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]urea
CID 166302485
3-[(1R,2S)-2-cyclohexylcyclopropyl]-1-[(3-methyl-1H-pyrazol-4-yl)methyl]urea
CID 139010986
3-Butyl-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylurea
CID 19454223
2,2-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]propanamide
CID 60767361

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,3-trimethylbutyl)urea?
The IUPAC name of 1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,3-trimethylbutyl)urea (CID 99823434) is 1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,3-trimethylbutyl)urea.
What is the SMILES notation for 1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,3-trimethylbutyl)urea?
The canonical SMILES for 1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,3-trimethylbutyl)urea is Cc1[nH]ncc1CNC(=O)NCC(C)(C)C(C)C.
What is the InChIKey of 1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,3-trimethylbutyl)urea?
The InChIKey is FZTRSYMKFPMAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O/c1-9(2)13(4,5)8-15-12(18)14-6-11-7-16-17-10(11)3/h7,9H,6,8H2,1-5H3,(H,16,17)(H2,14,15,18).
What are the key properties of 1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,3-trimethylbutyl)urea?
1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,3-trimethylbutyl)urea has a molecular weight of 252.36 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2,2,3-trimethylbutyl)urea is sourced from PubChem (CID 99823434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).