methyl (3R,4S)-4-(4-fluorophenyl)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylate

C16H16FN3O3 — CID 95807183

IUPACmethyl (3R,4S)-4-(4-fluorophenyl)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)c2ccn[nH]2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C16H16FN3O3/c1-23-16(22)13-9-20(15(21)14-6-7-18-19-14)8-12(13)10-2-4-11(17)5-3-10/h2-7,12-13H,8-9H2,1H3,(H,18,19)/t12-,13+/m1/s1
InChIKeyNNFVRPMTXFRSCK-OLZOCXBDSA-N
MW317.32 g/mol
LogP1.58
Rot. Bonds3

About methyl (3R,4S)-4-(4-fluorophenyl)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylate

methyl (3R,4S)-4-(4-fluorophenyl)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylate (PubChem CID 95807183) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is methyl (3R,4S)-4-(4-fluorophenyl)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-(4-fluorophenyl)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylate
PubChem CID95807183
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Namemethyl (3R,4S)-4-(4-fluorophenyl)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)c2ccn[nH]2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C16H16FN3O3/c1-23-16(22)13-9-20(15(21)14-6-7-18-19-14)8-12(13)10-2-4-11(17)5-3-10/h2-7,12-13H,8-9H2,1H3,(H,18,19)/t12-,13+/m1/s1
InChIKeyNNFVRPMTXFRSCK-OLZOCXBDSA-N
XLogP1.58
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-(4-fluorophenyl)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-4-(4-fluorophenyl)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylate (CID 95807183) is methyl (3R,4S)-4-(4-fluorophenyl)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-4-(4-fluorophenyl)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-4-(4-fluorophenyl)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylate is COC(=O)[C@H]1CN(C(=O)c2ccn[nH]2)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (3R,4S)-4-(4-fluorophenyl)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylate?
The InChIKey is NNFVRPMTXFRSCK-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H16FN3O3/c1-23-16(22)13-9-20(15(21)14-6-7-18-19-14)8-12(13)10-2-4-11(17)5-3-10/h2-7,12-13H,8-9H2,1H3,(H,18,19)/t12-,13+/m1/s1.
What are the key properties of methyl (3R,4S)-4-(4-fluorophenyl)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylate?
methyl (3R,4S)-4-(4-fluorophenyl)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylate has a molecular weight of 317.32 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-(4-fluorophenyl)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 95807183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).