1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea

C18H25FN4O2 — CID 111474913

IUPAC1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCc1cnn(-c2ccc(NC(=O)NCC(C)(C)CC(C)O)cc2F)c1
InChIInChI=1S/C18H25FN4O2/c1-12-9-21-23(10-12)16-6-5-14(7-15(16)19)22-17(25)20-11-18(3,4)8-13(2)24/h5-7,9-10,13,24H,8,11H2,1-4H3,(H2,20,22,25)
InChIKeyDIZQQDAWEJPJAX-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.24
Rot. Bonds6

About 1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea

1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea (PubChem CID 111474913) has the molecular formula C18H25FN4O2 and a molecular weight of 348.42 g/mol. Its IUPAC name is 1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea.

Molecular Properties

Compound Name1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
PubChem CID111474913
Molecular FormulaC18H25FN4O2
Molecular Weight348.42 g/mol
Exact Mass348.20
IUPAC Name1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCc1cnn(-c2ccc(NC(=O)NCC(C)(C)CC(C)O)cc2F)c1
InChIInChI=1S/C18H25FN4O2/c1-12-9-21-23(10-12)16-6-5-14(7-15(16)19)22-17(25)20-11-18(3,4)8-13(2)24/h5-7,9-10,13,24H,8,11H2,1-4H3,(H2,20,22,25)
InChIKeyDIZQQDAWEJPJAX-UHFFFAOYSA-N
XLogP3.24
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-(3-hydroxybutyl)urea
CID 111435060
1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111437782
1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluorophenyl)urea
CID 111475074
N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enamide
CID 166408288
2-amino-N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-methylpentanamide;hydrochloride
CID 119796623
1-(3-bromo-4-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473570
3-fluoro-N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]pyridine-4-carboxamide
CID 71874249
N-[4-[2-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-oxoethyl]phenyl]prop-2-enamide
CID 167846327
4-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122085082
3-fluoro-4-(4-methylpyrazol-1-yl)-N-(3-methylsulfonylpropyl)aniline
CID 84587885
1-(4-hydroxy-2,2-dimethylpentyl)-3-(3-propan-2-ylphenyl)urea
CID 111473397
N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-2-methoxy-3-phenylprop-2-enamide
CID 154792704

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The IUPAC name of 1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea (CID 111474913) is 1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea.
What is the SMILES notation for 1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The canonical SMILES for 1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea is Cc1cnn(-c2ccc(NC(=O)NCC(C)(C)CC(C)O)cc2F)c1.
What is the InChIKey of 1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The InChIKey is DIZQQDAWEJPJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O2/c1-12-9-21-23(10-12)16-6-5-14(7-15(16)19)22-17(25)20-11-18(3,4)8-13(2)24/h5-7,9-10,13,24H,8,11H2,1-4H3,(H2,20,22,25).
What are the key properties of 1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea has a molecular weight of 348.42 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea is sourced from PubChem (CID 111474913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).