(3S,4S)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

C14H21N3O2 — CID 72861162

IUPAC(3S,4S)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCc1n[nH]c(C)c1CN1C[C@@H](C(=O)O)[C@H](C2CC2)C1
InChIInChI=1S/C14H21N3O2/c1-8-11(9(2)16-15-8)5-17-6-12(10-3-4-10)13(7-17)14(18)19/h10,12-13H,3-7H2,1-2H3,(H,15,16)(H,18,19)/t12-,13+/m0/s1
InChIKeyRIIRFSCNUHASBF-QWHCGFSZSA-N
MW263.34 g/mol
LogP1.57
Rot. Bonds4

About (3S,4S)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 72861162) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is (3S,4S)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID72861162
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name(3S,4S)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCc1n[nH]c(C)c1CN1C[C@@H](C(=O)O)[C@H](C2CC2)C1
InChIInChI=1S/C14H21N3O2/c1-8-11(9(2)16-15-8)5-17-6-12(10-3-4-10)13(7-17)14(18)19/h10,12-13H,3-7H2,1-2H3,(H,15,16)(H,18,19)/t12-,13+/m0/s1
InChIKeyRIIRFSCNUHASBF-QWHCGFSZSA-N
XLogP1.57
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid (CID 72861162) is (3S,4S)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid is Cc1n[nH]c(C)c1CN1C[C@@H](C(=O)O)[C@H](C2CC2)C1.
What is the InChIKey of (3S,4S)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RIIRFSCNUHASBF-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-8-11(9(2)16-15-8)5-17-6-12(10-3-4-10)13(7-17)14(18)19/h10,12-13H,3-7H2,1-2H3,(H,15,16)(H,18,19)/t12-,13+/m0/s1.
What are the key properties of (3S,4S)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72861162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).