(4-chlorophenyl)-[(2S)-1-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]pyrrolidin-2-yl]methanone

C17H16ClF2N3O2 — CID 44595546

IUPAC(4-chlorophenyl)-[(2S)-1-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]pyrrolidin-2-yl]methanone
SMILESCn1cc(C(=O)N2CCC[C@H]2C(=O)c2ccc(Cl)cc2)c(C(F)F)n1
InChIInChI=1S/C17H16ClF2N3O2/c1-22-9-12(14(21-22)16(19)20)17(25)23-8-2-3-13(23)15(24)10-4-6-11(18)7-5-10/h4-7,9,13,16H,2-3,8H2,1H3/t13-/m0/s1
InChIKeyKCJJIRQXKTVJOX-ZDUSSCGKSA-N
MW367.78 g/mol
LogP3.50
Rot. Bonds4

About (4-chlorophenyl)-[(2S)-1-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]pyrrolidin-2-yl]methanone

(4-chlorophenyl)-[(2S)-1-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]pyrrolidin-2-yl]methanone (PubChem CID 44595546) has the molecular formula C17H16ClF2N3O2 and a molecular weight of 367.78 g/mol. Its IUPAC name is (4-chlorophenyl)-[(2S)-1-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(2S)-1-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]pyrrolidin-2-yl]methanone
PubChem CID44595546
Molecular FormulaC17H16ClF2N3O2
Molecular Weight367.78 g/mol
Exact Mass367.09
IUPAC Name(4-chlorophenyl)-[(2S)-1-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]pyrrolidin-2-yl]methanone
SMILESCn1cc(C(=O)N2CCC[C@H]2C(=O)c2ccc(Cl)cc2)c(C(F)F)n1
InChIInChI=1S/C17H16ClF2N3O2/c1-22-9-12(14(21-22)16(19)20)17(25)23-8-2-3-13(23)15(24)10-4-6-11(18)7-5-10/h4-7,9,13,16H,2-3,8H2,1H3/t13-/m0/s1
InChIKeyKCJJIRQXKTVJOX-ZDUSSCGKSA-N
XLogP3.50
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.78
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(2S)-1-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]pyrrolidin-2-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(2S)-1-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]pyrrolidin-2-yl]methanone (CID 44595546) is (4-chlorophenyl)-[(2S)-1-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]pyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(2S)-1-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]pyrrolidin-2-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(2S)-1-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]pyrrolidin-2-yl]methanone is Cn1cc(C(=O)N2CCC[C@H]2C(=O)c2ccc(Cl)cc2)c(C(F)F)n1.
What is the InChIKey of (4-chlorophenyl)-[(2S)-1-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]pyrrolidin-2-yl]methanone?
The InChIKey is KCJJIRQXKTVJOX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16ClF2N3O2/c1-22-9-12(14(21-22)16(19)20)17(25)23-8-2-3-13(23)15(24)10-4-6-11(18)7-5-10/h4-7,9,13,16H,2-3,8H2,1H3/t13-/m0/s1.
What are the key properties of (4-chlorophenyl)-[(2S)-1-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]pyrrolidin-2-yl]methanone?
(4-chlorophenyl)-[(2S)-1-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]pyrrolidin-2-yl]methanone has a molecular weight of 367.78 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[(2S)-1-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 44595546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).