(3S,4S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H16F5N3O3 — CID 120951616

IUPAC(3S,4S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C14H16F5N3O3/c1-6-8(7(2)22(20-6)13(15)16)3-11(23)21-4-9(12(24)25)10(5-21)14(17,18)19/h9-10,13H,3-5H2,1-2H3,(H,24,25)/t9-,10-/m1/s1
InChIKeyFZQGMADHWVRRPC-NXEZZACHSA-N
MW369.29 g/mol
LogP2.16
Rot. Bonds4

About (3S,4S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951616) has the molecular formula C14H16F5N3O3 and a molecular weight of 369.29 g/mol. Its IUPAC name is (3S,4S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951616
Molecular FormulaC14H16F5N3O3
Molecular Weight369.29 g/mol
Exact Mass369.11
IUPAC Name(3S,4S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C14H16F5N3O3/c1-6-8(7(2)22(20-6)13(15)16)3-11(23)21-4-9(12(24)25)10(5-21)14(17,18)19/h9-10,13H,3-5H2,1-2H3,(H,24,25)/t9-,10-/m1/s1
InChIKeyFZQGMADHWVRRPC-NXEZZACHSA-N
XLogP2.16
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951616) is (3S,4S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1nn(C(F)F)c(C)c1CC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FZQGMADHWVRRPC-NXEZZACHSA-N. The full InChI is InChI=1S/C14H16F5N3O3/c1-6-8(7(2)22(20-6)13(15)16)3-11(23)21-4-9(12(24)25)10(5-21)14(17,18)19/h9-10,13H,3-5H2,1-2H3,(H,24,25)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 369.29 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).