[(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamic acid

C9H13F2N3O2 — CID 172703289

IUPAC[(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamic acid
SMILESCC(C)[C@H](NC(=O)O)c1ccn(C(F)F)n1
InChIInChI=1S/C9H13F2N3O2/c1-5(2)7(12-9(15)16)6-3-4-14(13-6)8(10)11/h3-5,7-8,12H,1-2H3,(H,15,16)/t7-/m0/s1
InChIKeyDGCYGGPDQXJZDD-ZETCQYMHSA-N
MW233.22 g/mol
LogP2.24
Rot. Bonds4

About [(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamic acid

[(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamic acid (PubChem CID 172703289) has the molecular formula C9H13F2N3O2 and a molecular weight of 233.22 g/mol. Its IUPAC name is [(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamic acid
PubChem CID172703289
Molecular FormulaC9H13F2N3O2
Molecular Weight233.22 g/mol
Exact Mass233.10
IUPAC Name[(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamic acid
SMILESCC(C)[C@H](NC(=O)O)c1ccn(C(F)F)n1
InChIInChI=1S/C9H13F2N3O2/c1-5(2)7(12-9(15)16)6-3-4-14(13-6)8(10)11/h3-5,7-8,12H,1-2H3,(H,15,16)/t7-/m0/s1
InChIKeyDGCYGGPDQXJZDD-ZETCQYMHSA-N
XLogP2.24
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamic acid?
The IUPAC name of [(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamic acid (CID 172703289) is [(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamic acid.
What is the SMILES notation for [(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamic acid?
The canonical SMILES for [(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamic acid is CC(C)[C@H](NC(=O)O)c1ccn(C(F)F)n1.
What is the InChIKey of [(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamic acid?
The InChIKey is DGCYGGPDQXJZDD-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13F2N3O2/c1-5(2)7(12-9(15)16)6-3-4-14(13-6)8(10)11/h3-5,7-8,12H,1-2H3,(H,15,16)/t7-/m0/s1.
What are the key properties of [(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamic acid?
[(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamic acid has a molecular weight of 233.22 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamic acid is sourced from PubChem (CID 172703289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).