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

C7H9F2N3O2 — CID 172787933

IUPAC[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamic acid
SMILESC[C@H](NC(=O)O)c1ccnn1C(F)F
InChIInChI=1S/C7H9F2N3O2/c1-4(11-7(13)14)5-2-3-10-12(5)6(8)9/h2-4,6,11H,1H3,(H,13,14)/t4-/m0/s1
InChIKeyPDSMWHSAXBYZGJ-BYPYZUCNSA-N
MW205.16 g/mol
LogP1.61
Rot. Bonds3

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

[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamic acid (PubChem CID 172787933) has the molecular formula C7H9F2N3O2 and a molecular weight of 205.16 g/mol. Its IUPAC name is [(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamic acid
PubChem CID172787933
Molecular FormulaC7H9F2N3O2
Molecular Weight205.16 g/mol
Exact Mass205.07
IUPAC Name[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamic acid
SMILESC[C@H](NC(=O)O)c1ccnn1C(F)F
InChIInChI=1S/C7H9F2N3O2/c1-4(11-7(13)14)5-2-3-10-12(5)6(8)9/h2-4,6,11H,1H3,(H,13,14)/t4-/m0/s1
InChIKeyPDSMWHSAXBYZGJ-BYPYZUCNSA-N
XLogP1.61
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.16
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-ethyl-1H-pyrazol-5-yl)ethan-1-amine
CID 19585894
1-(1-methyl-1H-pyrazol-5-yl)ethan-1-amine
CID 19616958
1-(1-methyl-1H-pyrazol-5-yl)propan-1-amine
CID 45791146
(1S)-1-(1-methyl-1H-pyrazol-5-yl)ethan-1-amine hydrochloride
CID 138987829
(2,5-Dimethylpyrazol-3-yl)methylcarbamic acid
CID 89158274
tert-Butyl (2-(1-methyl-1H-pyrazol-5-yl)ethyl)carbamate
CID 45097908
[1-Pentyl-3-(trifluoromethyl)pyrazol-5-yl]methylcarbamic acid
CID 68299541
2-[1-Methyl-4-(trifluoromethyl)pyrazol-3-yl]ethylcarbamic acid
CID 68765144
Carbonic acid;1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole
CID 87377954
2,2,2-trifluoro-1-(1-methyl-1H-pyrazol-5-yl)ethan-1-amine
CID 115858407
[1-Methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamic acid
CID 122516559
[1-(2,2-Difluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-7-yl]carbamic acid
CID 134278545

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamic acid?
The IUPAC name of [(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamic acid (CID 172787933) is [(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamic acid.
What is the SMILES notation for [(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamic acid?
The canonical SMILES for [(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamic acid is C[C@H](NC(=O)O)c1ccnn1C(F)F.
What is the InChIKey of [(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamic acid?
The InChIKey is PDSMWHSAXBYZGJ-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H9F2N3O2/c1-4(11-7(13)14)5-2-3-10-12(5)6(8)9/h2-4,6,11H,1H3,(H,13,14)/t4-/m0/s1.
What are the key properties of [(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamic acid?
[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamic acid has a molecular weight of 205.16 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamic acid is sourced from PubChem (CID 172787933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).