5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]-1-methylpyrazole-3-carboxylic acid

C31H33FN6O3 — CID 67976010

IUPAC5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1CN1CCC(c2c(C(=O)N3CC[C@H](c4ccccc4)C3)cnn2-c2ccc(F)cc2)CC1
InChIInChI=1S/C31H33FN6O3/c1-35-26(17-28(34-35)31(40)41)20-36-14-11-22(12-15-36)29-27(18-33-38(29)25-9-7-24(32)8-10-25)30(39)37-16-13-23(19-37)21-5-3-2-4-6-21/h2-10,17-18,22-23H,11-16,19-20H2,1H3,(H,40,41)/t23-/m0/s1
InChIKeyKLFMEKULWZEPFJ-QHCPKHFHSA-N
MW556.64 g/mol
LogP4.45
Rot. Bonds7

About 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]-1-methylpyrazole-3-carboxylic acid

5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 67976010) has the molecular formula C31H33FN6O3 and a molecular weight of 556.64 g/mol. Its IUPAC name is 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID67976010
Molecular FormulaC31H33FN6O3
Molecular Weight556.64 g/mol
Exact Mass556.26
IUPAC Name5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1CN1CCC(c2c(C(=O)N3CC[C@H](c4ccccc4)C3)cnn2-c2ccc(F)cc2)CC1
InChIInChI=1S/C31H33FN6O3/c1-35-26(17-28(34-35)31(40)41)20-36-14-11-22(12-15-36)29-27(18-33-38(29)25-9-7-24(32)8-10-25)30(39)37-16-13-23(19-37)21-5-3-2-4-6-21/h2-10,17-18,22-23H,11-16,19-20H2,1H3,(H,40,41)/t23-/m0/s1
InChIKeyKLFMEKULWZEPFJ-QHCPKHFHSA-N
XLogP4.45
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]-1-methylpyrazole-3-carboxylic acid (CID 67976010) is 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1CN1CCC(c2c(C(=O)N3CC[C@H](c4ccccc4)C3)cnn2-c2ccc(F)cc2)CC1.
What is the InChIKey of 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is KLFMEKULWZEPFJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H33FN6O3/c1-35-26(17-28(34-35)31(40)41)20-36-14-11-22(12-15-36)29-27(18-33-38(29)25-9-7-24(32)8-10-25)30(39)37-16-13-23(19-37)21-5-3-2-4-6-21/h2-10,17-18,22-23H,11-16,19-20H2,1H3,(H,40,41)/t23-/m0/s1.
What are the key properties of 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]-1-methylpyrazole-3-carboxylic acid?
5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 556.64 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 67976010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).