(3S,4S)-1-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid

C16H23N3O3 — CID 72884447

IUPAC(3S,4S)-1-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1[nH]nc(C2CC2)c1C(=O)N1C[C@@H](C(=O)O)[C@H](C(C)C)C1
InChIInChI=1S/C16H23N3O3/c1-8(2)11-6-19(7-12(11)16(21)22)15(20)13-9(3)17-18-14(13)10-4-5-10/h8,10-12H,4-7H2,1-3H3,(H,17,18)(H,21,22)/t11-,12+/m0/s1
InChIKeyPSUURRNSWNDBMK-NWDGAFQWSA-N
MW305.38 g/mol
LogP2.02
Rot. Bonds4

About (3S,4S)-1-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 72884447) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is (3S,4S)-1-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID72884447
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name(3S,4S)-1-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1[nH]nc(C2CC2)c1C(=O)N1C[C@@H](C(=O)O)[C@H](C(C)C)C1
InChIInChI=1S/C16H23N3O3/c1-8(2)11-6-19(7-12(11)16(21)22)15(20)13-9(3)17-18-14(13)10-4-5-10/h8,10-12H,4-7H2,1-3H3,(H,17,18)(H,21,22)/t11-,12+/m0/s1
InChIKeyPSUURRNSWNDBMK-NWDGAFQWSA-N
XLogP2.02
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid (CID 72884447) is (3S,4S)-1-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid is Cc1[nH]nc(C2CC2)c1C(=O)N1C[C@@H](C(=O)O)[C@H](C(C)C)C1.
What is the InChIKey of (3S,4S)-1-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is PSUURRNSWNDBMK-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-8(2)11-6-19(7-12(11)16(21)22)15(20)13-9(3)17-18-14(13)10-4-5-10/h8,10-12H,4-7H2,1-3H3,(H,17,18)(H,21,22)/t11-,12+/m0/s1.
What are the key properties of (3S,4S)-1-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 305.38 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72884447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).