1-cyclobutyl-3-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]urea

C19H25FN4O — CID 97224559

IUPAC1-cyclobutyl-3-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]urea
SMILESCc1nn(C)cc1[C@@H](C)NC(=O)N(Cc1ccccc1F)C1CCC1
InChIInChI=1S/C19H25FN4O/c1-13(17-12-23(3)22-14(17)2)21-19(25)24(16-8-6-9-16)11-15-7-4-5-10-18(15)20/h4-5,7,10,12-13,16H,6,8-9,11H2,1-3H3,(H,21,25)/t13-/m1/s1
InChIKeyXENQNPJVXRFUMQ-CYBMUJFWSA-N
MW344.43 g/mol
LogP3.69
Rot. Bonds5

About 1-cyclobutyl-3-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]urea

1-cyclobutyl-3-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]urea (PubChem CID 97224559) has the molecular formula C19H25FN4O and a molecular weight of 344.43 g/mol. Its IUPAC name is 1-cyclobutyl-3-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-cyclobutyl-3-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]urea
PubChem CID97224559
Molecular FormulaC19H25FN4O
Molecular Weight344.43 g/mol
Exact Mass344.20
IUPAC Name1-cyclobutyl-3-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]urea
SMILESCc1nn(C)cc1[C@@H](C)NC(=O)N(Cc1ccccc1F)C1CCC1
InChIInChI=1S/C19H25FN4O/c1-13(17-12-23(3)22-14(17)2)21-19(25)24(16-8-6-9-16)11-15-7-4-5-10-18(15)20/h4-5,7,10,12-13,16H,6,8-9,11H2,1-3H3,(H,21,25)/t13-/m1/s1
InChIKeyXENQNPJVXRFUMQ-CYBMUJFWSA-N
XLogP3.69
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 97224567
1-cyclobutyl-3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]urea
CID 71970862
1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 97320644
1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 97224479
1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(2S)-1-morpholin-4-ylpropan-2-yl]urea
CID 97224410
1-cyclopropyl-3-[(1R)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 125439921
1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea
CID 126792281
1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[(2-prop-2-enoxyphenyl)methyl]urea
CID 56787676
N-(cyclobutylmethyl)-1-(1,3-dimethylpyrazol-4-yl)ethanamine
CID 65191855
(2S)-2-amino-N-cyclopropyl-N-[(2-fluorophenyl)methyl]-3-methylbutanamide
CID 61162931
2-amino-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]benzamide;hydrochloride
CID 119944858
1-[(2-fluorophenyl)methyl]-1-methyl-3-propan-2-ylurea
CID 115575226

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]urea?
The IUPAC name of 1-cyclobutyl-3-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]urea (CID 97224559) is 1-cyclobutyl-3-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-cyclobutyl-3-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]urea?
The canonical SMILES for 1-cyclobutyl-3-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]urea is Cc1nn(C)cc1[C@@H](C)NC(=O)N(Cc1ccccc1F)C1CCC1.
What is the InChIKey of 1-cyclobutyl-3-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]urea?
The InChIKey is XENQNPJVXRFUMQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H25FN4O/c1-13(17-12-23(3)22-14(17)2)21-19(25)24(16-8-6-9-16)11-15-7-4-5-10-18(15)20/h4-5,7,10,12-13,16H,6,8-9,11H2,1-3H3,(H,21,25)/t13-/m1/s1.
What are the key properties of 1-cyclobutyl-3-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]urea?
1-cyclobutyl-3-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]urea has a molecular weight of 344.43 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-[(2-fluorophenyl)methyl]urea is sourced from PubChem (CID 97224559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).