3-butyl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylurea

C12H21ClN4O — CID 19456266

IUPAC3-butyl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylurea
SMILESCCCCNC(=O)N(C)Cc1nn(CC)cc1Cl
InChIInChI=1S/C12H21ClN4O/c1-4-6-7-14-12(18)16(3)9-11-10(13)8-17(5-2)15-11/h8H,4-7,9H2,1-3H3,(H,14,18)
InChIKeyKJMOCXJRFGAMON-UHFFFAOYSA-N
MW272.78 g/mol
LogP2.50
Rot. Bonds6

About 3-butyl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylurea

3-butyl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylurea (PubChem CID 19456266) has the molecular formula C12H21ClN4O and a molecular weight of 272.78 g/mol. Its IUPAC name is 3-butyl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-butyl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylurea
PubChem CID19456266
Molecular FormulaC12H21ClN4O
Molecular Weight272.78 g/mol
Exact Mass272.14
IUPAC Name3-butyl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylurea
SMILESCCCCNC(=O)N(C)Cc1nn(CC)cc1Cl
InChIInChI=1S/C12H21ClN4O/c1-4-6-7-14-12(18)16(3)9-11-10(13)8-17(5-2)15-11/h8H,4-7,9H2,1-3H3,(H,14,18)
InChIKeyKJMOCXJRFGAMON-UHFFFAOYSA-N
XLogP2.50
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N,1-dimethylpyrazole-5-carboxamide
CID 19507618
4-chloro-N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N,1,5-trimethylpyrazole-3-carboxamide
CID 19278138
1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylthiourea
CID 19456107
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N,3-dimethylbenzamide
CID 19450031
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N,1,5-trimethylpyrazole-4-carboxamide
CID 19477826
1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea
CID 19456269
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-methoxy-N-methylbenzamide
CID 19450044
3-butan-2-yl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylthiourea
CID 19456080
4-chloro-3-(chloromethyl)-1-ethylpyrazole
CID 90480914
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-3-(5-methylpyrazol-1-yl)propanamide
CID 19558355
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(3-methylpyrazol-1-yl)propanamide
CID 19536035
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide
CID 19450102

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylurea?
The IUPAC name of 3-butyl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylurea (CID 19456266) is 3-butyl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylurea.
What is the SMILES notation for 3-butyl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylurea?
The canonical SMILES for 3-butyl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylurea is CCCCNC(=O)N(C)Cc1nn(CC)cc1Cl.
What is the InChIKey of 3-butyl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylurea?
The InChIKey is KJMOCXJRFGAMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN4O/c1-4-6-7-14-12(18)16(3)9-11-10(13)8-17(5-2)15-11/h8H,4-7,9H2,1-3H3,(H,14,18).
What are the key properties of 3-butyl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylurea?
3-butyl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylurea has a molecular weight of 272.78 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylurea is sourced from PubChem (CID 19456266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).