(3R,4S)-4-(4-fluorophenyl)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid

C18H18FN3O3 — CID 126469007

IUPAC(3R,4S)-4-(4-fluorophenyl)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)c2n[nH]c3c2CCC3)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H18FN3O3/c19-11-6-4-10(5-7-11)13-8-22(9-14(13)18(24)25)17(23)16-12-2-1-3-15(12)20-21-16/h4-7,13-14H,1-3,8-9H2,(H,20,21)(H,24,25)/t13-,14+/m1/s1
InChIKeyRMSUNJQXXBBVDU-KGLIPLIRSA-N
MW343.36 g/mol
LogP1.98
Rot. Bonds3

About (3R,4S)-4-(4-fluorophenyl)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid

(3R,4S)-4-(4-fluorophenyl)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 126469007) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is (3R,4S)-4-(4-fluorophenyl)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(4-fluorophenyl)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID126469007
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Name(3R,4S)-4-(4-fluorophenyl)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)c2n[nH]c3c2CCC3)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H18FN3O3/c19-11-6-4-10(5-7-11)13-8-22(9-14(13)18(24)25)17(23)16-12-2-1-3-15(12)20-21-16/h4-7,13-14H,1-3,8-9H2,(H,20,21)(H,24,25)/t13-,14+/m1/s1
InChIKeyRMSUNJQXXBBVDU-KGLIPLIRSA-N
XLogP1.98
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid (CID 126469007) is (3R,4S)-4-(4-fluorophenyl)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(4-fluorophenyl)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(4-fluorophenyl)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)c2n[nH]c3c2CCC3)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (3R,4S)-4-(4-fluorophenyl)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RMSUNJQXXBBVDU-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H18FN3O3/c19-11-6-4-10(5-7-11)13-8-22(9-14(13)18(24)25)17(23)16-12-2-1-3-15(12)20-21-16/h4-7,13-14H,1-3,8-9H2,(H,20,21)(H,24,25)/t13-,14+/m1/s1.
What are the key properties of (3R,4S)-4-(4-fluorophenyl)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-4-(4-fluorophenyl)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 343.36 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-fluorophenyl)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 126469007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).