(1-tert-butyl-5-cyclopropylpyrazol-3-yl)-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone

C19H32N4O — CID 97096989

IUPAC(1-tert-butyl-5-cyclopropylpyrazol-3-yl)-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone
SMILESCC[C@@H]1CN(C(=O)c2cc(C3CC3)n(C(C)(C)C)n2)C[C@H]1N(C)C
InChIInChI=1S/C19H32N4O/c1-7-13-11-22(12-17(13)21(5)6)18(24)15-10-16(14-8-9-14)23(20-15)19(2,3)4/h10,13-14,17H,7-9,11-12H2,1-6H3/t13-,17-/m1/s1
InChIKeyVHGKNOFZDAVLSL-CXAGYDPISA-N
MW332.49 g/mol
LogP2.93
Rot. Bonds4

About (1-tert-butyl-5-cyclopropylpyrazol-3-yl)-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone

(1-tert-butyl-5-cyclopropylpyrazol-3-yl)-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone (PubChem CID 97096989) has the molecular formula C19H32N4O and a molecular weight of 332.49 g/mol. Its IUPAC name is (1-tert-butyl-5-cyclopropylpyrazol-3-yl)-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1-tert-butyl-5-cyclopropylpyrazol-3-yl)-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone
PubChem CID97096989
Molecular FormulaC19H32N4O
Molecular Weight332.49 g/mol
Exact Mass332.26
IUPAC Name(1-tert-butyl-5-cyclopropylpyrazol-3-yl)-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone
SMILESCC[C@@H]1CN(C(=O)c2cc(C3CC3)n(C(C)(C)C)n2)C[C@H]1N(C)C
InChIInChI=1S/C19H32N4O/c1-7-13-11-22(12-17(13)21(5)6)18(24)15-10-16(14-8-9-14)23(20-15)19(2,3)4/h10,13-14,17H,7-9,11-12H2,1-6H3/t13-,17-/m1/s1
InChIKeyVHGKNOFZDAVLSL-CXAGYDPISA-N
XLogP2.93
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-5-cyclopropylpyrazol-3-yl)-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone?
The IUPAC name of (1-tert-butyl-5-cyclopropylpyrazol-3-yl)-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone (CID 97096989) is (1-tert-butyl-5-cyclopropylpyrazol-3-yl)-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (1-tert-butyl-5-cyclopropylpyrazol-3-yl)-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone?
The canonical SMILES for (1-tert-butyl-5-cyclopropylpyrazol-3-yl)-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone is CC[C@@H]1CN(C(=O)c2cc(C3CC3)n(C(C)(C)C)n2)C[C@H]1N(C)C.
What is the InChIKey of (1-tert-butyl-5-cyclopropylpyrazol-3-yl)-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone?
The InChIKey is VHGKNOFZDAVLSL-CXAGYDPISA-N. The full InChI is InChI=1S/C19H32N4O/c1-7-13-11-22(12-17(13)21(5)6)18(24)15-10-16(14-8-9-14)23(20-15)19(2,3)4/h10,13-14,17H,7-9,11-12H2,1-6H3/t13-,17-/m1/s1.
What are the key properties of (1-tert-butyl-5-cyclopropylpyrazol-3-yl)-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone?
(1-tert-butyl-5-cyclopropylpyrazol-3-yl)-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone has a molecular weight of 332.49 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-5-cyclopropylpyrazol-3-yl)-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 97096989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).