1-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-3-(2,2,2-trifluoroethyl)urea

C16H21F5N4O — CID 170136806

IUPAC1-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCc1c(C2(C)CC(F)(F)C2)nn(C2CCC2)c1NC(=O)NCC(F)(F)F
InChIInChI=1S/C16H21F5N4O/c1-9-11(14(2)6-15(17,18)7-14)24-25(10-4-3-5-10)12(9)23-13(26)22-8-16(19,20)21/h10H,3-8H2,1-2H3,(H2,22,23,26)
InChIKeySLDUFGUQPXCCLJ-UHFFFAOYSA-N
MW380.36 g/mol
LogP4.29
Rot. Bonds4

About 1-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-3-(2,2,2-trifluoroethyl)urea

1-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 170136806) has the molecular formula C16H21F5N4O and a molecular weight of 380.36 g/mol. Its IUPAC name is 1-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID170136806
Molecular FormulaC16H21F5N4O
Molecular Weight380.36 g/mol
Exact Mass380.16
IUPAC Name1-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCc1c(C2(C)CC(F)(F)C2)nn(C2CCC2)c1NC(=O)NCC(F)(F)F
InChIInChI=1S/C16H21F5N4O/c1-9-11(14(2)6-15(17,18)7-14)24-25(10-4-3-5-10)12(9)23-13(26)22-8-16(19,20)21/h10H,3-8H2,1-2H3,(H2,22,23,26)
InChIKeySLDUFGUQPXCCLJ-UHFFFAOYSA-N
XLogP4.29
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-propan-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-(2,2,2-trifluoroethyl)urea
CID 122133050
(1R)-N-[1-cyclobutyl-3-(3-fluoro-1,3-dimethylcyclobutyl)-4-methylpyrazol-5-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 169169265
N-[4-cyclobutyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3-methylbutanamide
CID 169169267
N-[4-cyclobutyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-2-(3,3-difluorocyclobutyl)acetamide
CID 169169281
2,2-difluoroethyl N-[4-cyclobutyl-3-[3-fluoro-3-(fluoromethyl)-1-methylcyclobutyl]-1-methylpyrazol-5-yl]carbamate
CID 169169283
(1S)-N-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 169169291
2,2-difluoroethyl N-[2-cyclobutyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamate
CID 169169293
1-[4-(Azetidin-3-ylmethyl)-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea
CID 169169302
1-[4-Cyclobutyl-2-methyl-5-(3-oxocyclobutyl)pyrazol-3-yl]-3-(3,3-difluorocyclobutyl)urea
CID 169169307
N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3,3-difluoroazetidine-1-carboxamide
CID 169169308
N-[5-(3,3-difluorocyclobutyl)-2-[2-(dimethylamino)ethyl]-4-methylpyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide
CID 169169310
N-[2-cyclopropyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide
CID 169169328

Frequently Asked Questions

What is the IUPAC name of 1-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-3-(2,2,2-trifluoroethyl)urea (CID 170136806) is 1-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-3-(2,2,2-trifluoroethyl)urea is Cc1c(C2(C)CC(F)(F)C2)nn(C2CCC2)c1NC(=O)NCC(F)(F)F.
What is the InChIKey of 1-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is SLDUFGUQPXCCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F5N4O/c1-9-11(14(2)6-15(17,18)7-14)24-25(10-4-3-5-10)12(9)23-13(26)22-8-16(19,20)21/h10H,3-8H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-3-(2,2,2-trifluoroethyl)urea?
1-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 380.36 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-cyclobutyl-3-(3,3-difluoro-1-methylcyclobutyl)-4-methylpyrazol-5-yl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 170136806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).