(2S,4R)-1-(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)-4-fluoropyrrolidine-2-carboxamide

C16H23FN4O2 — CID 120965474

IUPAC(2S,4R)-1-(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(C)(C)n1nc(C(=O)N2C[C@H](F)C[C@H]2C(N)=O)cc1C1CC1
InChIInChI=1S/C16H23FN4O2/c1-16(2,3)21-12(9-4-5-9)7-11(19-21)15(23)20-8-10(17)6-13(20)14(18)22/h7,9-10,13H,4-6,8H2,1-3H3,(H2,18,22)/t10-,13+/m1/s1
InChIKeyOOZQQEXUIDMSJH-MFKMUULPSA-N
MW322.38 g/mol
LogP1.55
Rot. Bonds3

About (2S,4R)-1-(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 120965474) has the molecular formula C16H23FN4O2 and a molecular weight of 322.38 g/mol. Its IUPAC name is (2S,4R)-1-(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID120965474
Molecular FormulaC16H23FN4O2
Molecular Weight322.38 g/mol
Exact Mass322.18
IUPAC Name(2S,4R)-1-(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(C)(C)n1nc(C(=O)N2C[C@H](F)C[C@H]2C(N)=O)cc1C1CC1
InChIInChI=1S/C16H23FN4O2/c1-16(2,3)21-12(9-4-5-9)7-11(19-21)15(23)20-8-10(17)6-13(20)14(18)22/h7,9-10,13H,4-6,8H2,1-3H3,(H2,18,22)/t10-,13+/m1/s1
InChIKeyOOZQQEXUIDMSJH-MFKMUULPSA-N
XLogP1.55
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)-4-fluoropyrrolidine-2-carboxamide (CID 120965474) is (2S,4R)-1-(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)-4-fluoropyrrolidine-2-carboxamide is CC(C)(C)n1nc(C(=O)N2C[C@H](F)C[C@H]2C(N)=O)cc1C1CC1.
What is the InChIKey of (2S,4R)-1-(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is OOZQQEXUIDMSJH-MFKMUULPSA-N. The full InChI is InChI=1S/C16H23FN4O2/c1-16(2,3)21-12(9-4-5-9)7-11(19-21)15(23)20-8-10(17)6-13(20)14(18)22/h7,9-10,13H,4-6,8H2,1-3H3,(H2,18,22)/t10-,13+/m1/s1.
What are the key properties of (2S,4R)-1-(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 322.38 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 120965474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).