1-[4-(azetidin-3-ylmethyl)-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea

C15H20F5N5O — CID 169169302

IUPAC1-[4-(azetidin-3-ylmethyl)-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCn1nc(C2CC(F)(F)C2)c(CC2CNC2)c1NC(=O)NCC(F)(F)F
InChIInChI=1S/C15H20F5N5O/c1-25-12(23-13(26)22-7-15(18,19)20)10(2-8-5-21-6-8)11(24-25)9-3-14(16,17)4-9/h8-9,21H,2-7H2,1H3,(H2,22,23,26)
InChIKeyIQNIXXHLSBKBSQ-UHFFFAOYSA-N
MW381.35 g/mol
LogP2.38
Rot. Bonds5

About 1-[4-(azetidin-3-ylmethyl)-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea

1-[4-(azetidin-3-ylmethyl)-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 169169302) has the molecular formula C15H20F5N5O and a molecular weight of 381.35 g/mol. Its IUPAC name is 1-[4-(azetidin-3-ylmethyl)-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[4-(azetidin-3-ylmethyl)-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID169169302
Molecular FormulaC15H20F5N5O
Molecular Weight381.35 g/mol
Exact Mass381.16
IUPAC Name1-[4-(azetidin-3-ylmethyl)-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCn1nc(C2CC(F)(F)C2)c(CC2CNC2)c1NC(=O)NCC(F)(F)F
InChIInChI=1S/C15H20F5N5O/c1-25-12(23-13(26)22-7-15(18,19)20)10(2-8-5-21-6-8)11(24-25)9-3-14(16,17)4-9/h8-9,21H,2-7H2,1H3,(H2,22,23,26)
InChIKeyIQNIXXHLSBKBSQ-UHFFFAOYSA-N
XLogP2.38
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-methyl-4-(2-methylpropyl)-1H-pyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea
CID 53600269
1-(2-propan-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-(2,2,2-trifluoroethyl)urea
CID 122133050
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-[2-cyclobutyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamate
CID 169169293
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-[4-cyclobutyl-3-[(3,3-difluorocyclopentyl)methyl]-1-methylpyrazol-5-yl]-3,3-difluorocyclobutane-1-carboxamide
CID 169169309
N-[5-(3,3-difluorocyclobutyl)-2-[2-(dimethylamino)ethyl]-4-methylpyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide
CID 169169310
1-[4-Cyclopentyl-5-(3,3-difluorocyclopentyl)-2-methylpyrazol-3-yl]-3-(1,4-difluorobutan-2-yl)urea
CID 169169344
N-[4-cyclobutyl-3-[(3,3-difluorocyclobutyl)methyl]-1-methylpyrazol-5-yl]-3,3-dimethylbutanamide
CID 169169352
4-cyclobutyl-5-(3,3-difluorocyclobutyl)-N,2-dimethylpyrazol-3-amine
CID 169169353

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azetidin-3-ylmethyl)-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[4-(azetidin-3-ylmethyl)-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea (CID 169169302) is 1-[4-(azetidin-3-ylmethyl)-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[4-(azetidin-3-ylmethyl)-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[4-(azetidin-3-ylmethyl)-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea is Cn1nc(C2CC(F)(F)C2)c(CC2CNC2)c1NC(=O)NCC(F)(F)F.
What is the InChIKey of 1-[4-(azetidin-3-ylmethyl)-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is IQNIXXHLSBKBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F5N5O/c1-25-12(23-13(26)22-7-15(18,19)20)10(2-8-5-21-6-8)11(24-25)9-3-14(16,17)4-9/h8-9,21H,2-7H2,1H3,(H2,22,23,26).
What are the key properties of 1-[4-(azetidin-3-ylmethyl)-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea?
1-[4-(azetidin-3-ylmethyl)-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 381.35 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azetidin-3-ylmethyl)-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 169169302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).