1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]urea

C16H21F5N4O — CID 169169468

IUPAC1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]urea
SMILESC[C@@H](NC(=O)Nc1c(C2CCC2)c(C2CC(F)(F)C2)nn1C)C(F)(F)F
InChIInChI=1S/C16H21F5N4O/c1-8(16(19,20)21)22-14(26)23-13-11(9-4-3-5-9)12(24-25(13)2)10-6-15(17,18)7-10/h8-10H,3-7H2,1-2H3,(H2,22,23,26)/t8-/m1/s1
InChIKeyCTRHFNRNCFZVLY-MRVPVSSYSA-N
MW380.36 g/mol
LogP4.27
Rot. Bonds4

About 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]urea

1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]urea (PubChem CID 169169468) has the molecular formula C16H21F5N4O and a molecular weight of 380.36 g/mol. Its IUPAC name is 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]urea.

Molecular Properties

Compound Name1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]urea
PubChem CID169169468
Molecular FormulaC16H21F5N4O
Molecular Weight380.36 g/mol
Exact Mass380.16
IUPAC Name1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]urea
SMILESC[C@@H](NC(=O)Nc1c(C2CCC2)c(C2CC(F)(F)C2)nn1C)C(F)(F)F
InChIInChI=1S/C16H21F5N4O/c1-8(16(19,20)21)22-14(26)23-13-11(9-4-3-5-9)12(24-25(13)2)10-6-15(17,18)7-10/h8-10H,3-7H2,1-2H3,(H2,22,23,26)/t8-/m1/s1
InChIKeyCTRHFNRNCFZVLY-MRVPVSSYSA-N
XLogP4.27
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 ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]urea?
The IUPAC name of 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]urea (CID 169169468) is 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]urea.
What is the SMILES notation for 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]urea?
The canonical SMILES for 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]urea is C[C@@H](NC(=O)Nc1c(C2CCC2)c(C2CC(F)(F)C2)nn1C)C(F)(F)F.
What is the InChIKey of 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]urea?
The InChIKey is CTRHFNRNCFZVLY-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H21F5N4O/c1-8(16(19,20)21)22-14(26)23-13-11(9-4-3-5-9)12(24-25(13)2)10-6-15(17,18)7-10/h8-10H,3-7H2,1-2H3,(H2,22,23,26)/t8-/m1/s1.
What are the key properties of 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]urea?
1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]urea has a molecular weight of 380.36 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]urea is sourced from PubChem (CID 169169468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).