3-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-methylurea

C17H21FN4O2 — CID 126794238

IUPAC3-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-methylurea
SMILESCc1cnn(-c2ccc(NC(=O)N(C)CC3(CO)CC3)cc2F)c1
InChIInChI=1S/C17H21FN4O2/c1-12-8-19-22(9-12)15-4-3-13(7-14(15)18)20-16(24)21(2)10-17(11-23)5-6-17/h3-4,7-9,23H,5-6,10-11H2,1-2H3,(H,20,24)
InChIKeyBJQGNYPEYCHOHI-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.56
Rot. Bonds5

About 3-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-methylurea

3-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-methylurea (PubChem CID 126794238) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 3-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-methylurea
PubChem CID126794238
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name3-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-methylurea
SMILESCc1cnn(-c2ccc(NC(=O)N(C)CC3(CO)CC3)cc2F)c1
InChIInChI=1S/C17H21FN4O2/c1-12-8-19-22(9-12)15-4-3-13(7-14(15)18)20-16(24)21(2)10-17(11-23)5-6-17/h3-4,7-9,23H,5-6,10-11H2,1-2H3,(H,20,24)
InChIKeyBJQGNYPEYCHOHI-UHFFFAOYSA-N
XLogP2.56
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111437782
N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enamide
CID 166408288
3-fluoro-N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]pyridine-4-carboxamide
CID 71874249
4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122085082
1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-(3-hydroxybutyl)urea
CID 111435060
2-amino-N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-methylpentanamide;hydrochloride
CID 119796623
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]acetamide
CID 119796616
N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]piperidine-2-carboxamide
CID 119330858
N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-2-methoxy-3-phenylprop-2-enamide
CID 154792704
N-[4-[2-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-oxoethyl]phenyl]prop-2-enamide
CID 167846327
2-fluoro-5-[[[4-(hydroxymethyl)oxan-4-yl]methyl-methylcarbamoyl]amino]benzamide
CID 74241945
1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474913

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-methylurea?
The IUPAC name of 3-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-methylurea (CID 126794238) is 3-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-methylurea.
What is the SMILES notation for 3-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-methylurea?
The canonical SMILES for 3-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-methylurea is Cc1cnn(-c2ccc(NC(=O)N(C)CC3(CO)CC3)cc2F)c1.
What is the InChIKey of 3-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-methylurea?
The InChIKey is BJQGNYPEYCHOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-12-8-19-22(9-12)15-4-3-13(7-14(15)18)20-16(24)21(2)10-17(11-23)5-6-17/h3-4,7-9,23H,5-6,10-11H2,1-2H3,(H,20,24).
What are the key properties of 3-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-methylurea?
3-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-methylurea has a molecular weight of 332.38 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-methylurea is sourced from PubChem (CID 126794238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).