[1-(difluoromethyl)pyrazol-3-yl]-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone

C12H18F2N4O2 — CID 56917687

IUPAC[1-(difluoromethyl)pyrazol-3-yl]-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone
SMILESCN(C)CC1(O)CCN(C(=O)c2ccn(C(F)F)n2)C1
InChIInChI=1S/C12H18F2N4O2/c1-16(2)7-12(20)4-6-17(8-12)10(19)9-3-5-18(15-9)11(13)14/h3,5,11,20H,4,6-8H2,1-2H3
InChIKeyJNHHFQUIGMEIHJ-UHFFFAOYSA-N
MW288.30 g/mol
LogP0.42
Rot. Bonds4

About [1-(difluoromethyl)pyrazol-3-yl]-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone

[1-(difluoromethyl)pyrazol-3-yl]-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 56917687) has the molecular formula C12H18F2N4O2 and a molecular weight of 288.30 g/mol. Its IUPAC name is [1-(difluoromethyl)pyrazol-3-yl]-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(difluoromethyl)pyrazol-3-yl]-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID56917687
Molecular FormulaC12H18F2N4O2
Molecular Weight288.30 g/mol
Exact Mass288.14
IUPAC Name[1-(difluoromethyl)pyrazol-3-yl]-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone
SMILESCN(C)CC1(O)CCN(C(=O)c2ccn(C(F)F)n2)C1
InChIInChI=1S/C12H18F2N4O2/c1-16(2)7-12(20)4-6-17(8-12)10(19)9-3-5-18(15-9)11(13)14/h3,5,11,20H,4,6-8H2,1-2H3
InChIKeyJNHHFQUIGMEIHJ-UHFFFAOYSA-N
XLogP0.42
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)pyrazol-3-yl]-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [1-(difluoromethyl)pyrazol-3-yl]-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone (CID 56917687) is [1-(difluoromethyl)pyrazol-3-yl]-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(difluoromethyl)pyrazol-3-yl]-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(difluoromethyl)pyrazol-3-yl]-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone is CN(C)CC1(O)CCN(C(=O)c2ccn(C(F)F)n2)C1.
What is the InChIKey of [1-(difluoromethyl)pyrazol-3-yl]-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is JNHHFQUIGMEIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4O2/c1-16(2)7-12(20)4-6-17(8-12)10(19)9-3-5-18(15-9)11(13)14/h3,5,11,20H,4,6-8H2,1-2H3.
What are the key properties of [1-(difluoromethyl)pyrazol-3-yl]-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone?
[1-(difluoromethyl)pyrazol-3-yl]-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 288.30 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)pyrazol-3-yl]-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 56917687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).