(3S,4S)-N-(2-tert-butylpyrazol-3-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C14H21F3N4O — CID 120963448

IUPAC(3S,4S)-N-(2-tert-butylpyrazol-3-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCN1C[C@@H](C(F)(F)F)[C@H](C(=O)Nc2ccnn2C(C)(C)C)C1
InChIInChI=1S/C14H21F3N4O/c1-13(2,3)21-11(5-6-18-21)19-12(22)9-7-20(4)8-10(9)14(15,16)17/h5-6,9-10H,7-8H2,1-4H3,(H,19,22)/t9-,10-/m1/s1
InChIKeyOZANWTBPRNWLTG-NXEZZACHSA-N
MW318.34 g/mol
LogP2.32
Rot. Bonds2

About (3S,4S)-N-(2-tert-butylpyrazol-3-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-N-(2-tert-butylpyrazol-3-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120963448) has the molecular formula C14H21F3N4O and a molecular weight of 318.34 g/mol. Its IUPAC name is (3S,4S)-N-(2-tert-butylpyrazol-3-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(2-tert-butylpyrazol-3-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120963448
Molecular FormulaC14H21F3N4O
Molecular Weight318.34 g/mol
Exact Mass318.17
IUPAC Name(3S,4S)-N-(2-tert-butylpyrazol-3-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCN1C[C@@H](C(F)(F)F)[C@H](C(=O)Nc2ccnn2C(C)(C)C)C1
InChIInChI=1S/C14H21F3N4O/c1-13(2,3)21-11(5-6-18-21)19-12(22)9-7-20(4)8-10(9)14(15,16)17/h5-6,9-10H,7-8H2,1-4H3,(H,19,22)/t9-,10-/m1/s1
InChIKeyOZANWTBPRNWLTG-NXEZZACHSA-N
XLogP2.32
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(2-tert-butylpyrazol-3-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-(2-tert-butylpyrazol-3-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120963448) is (3S,4S)-N-(2-tert-butylpyrazol-3-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-(2-tert-butylpyrazol-3-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-(2-tert-butylpyrazol-3-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide is CN1C[C@@H](C(F)(F)F)[C@H](C(=O)Nc2ccnn2C(C)(C)C)C1.
What is the InChIKey of (3S,4S)-N-(2-tert-butylpyrazol-3-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is OZANWTBPRNWLTG-NXEZZACHSA-N. The full InChI is InChI=1S/C14H21F3N4O/c1-13(2,3)21-11(5-6-18-21)19-12(22)9-7-20(4)8-10(9)14(15,16)17/h5-6,9-10H,7-8H2,1-4H3,(H,19,22)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-N-(2-tert-butylpyrazol-3-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-N-(2-tert-butylpyrazol-3-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 318.34 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(2-tert-butylpyrazol-3-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120963448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).