1-[4-[[3-[1-(4-chlorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]ethanone

C34H35ClN4O2 — CID 67989459

IUPAC1-[4-[[3-[1-(4-chlorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CN2CCCC(c3c(C(=O)N4CC[C@H](c5ccccc5)C4)cnn3-c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C34H35ClN4O2/c1-24(40)26-11-9-25(10-12-26)21-37-18-5-8-29(22-37)33-32(20-36-39(33)31-15-13-30(35)14-16-31)34(41)38-19-17-28(23-38)27-6-3-2-4-7-27/h2-4,6-7,9-16,20,28-29H,5,8,17-19,21-23H2,1H3/t28-,29?/m0/s1
InChIKeyFMFQGVREUDKOGK-XLTVJXRZSA-N
MW567.13 g/mol
LogP6.74
Rot. Bonds7

About 1-[4-[[3-[1-(4-chlorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]ethanone

1-[4-[[3-[1-(4-chlorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]ethanone (PubChem CID 67989459) has the molecular formula C34H35ClN4O2 and a molecular weight of 567.13 g/mol. Its IUPAC name is 1-[4-[[3-[1-(4-chlorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-[1-(4-chlorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]ethanone
PubChem CID67989459
Molecular FormulaC34H35ClN4O2
Molecular Weight567.13 g/mol
Exact Mass566.24
IUPAC Name1-[4-[[3-[1-(4-chlorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CN2CCCC(c3c(C(=O)N4CC[C@H](c5ccccc5)C4)cnn3-c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C34H35ClN4O2/c1-24(40)26-11-9-25(10-12-26)21-37-18-5-8-29(22-37)33-32(20-36-39(33)31-15-13-30(35)14-16-31)34(41)38-19-17-28(23-38)27-6-3-2-4-7-27/h2-4,6-7,9-16,20,28-29H,5,8,17-19,21-23H2,1H3/t28-,29?/m0/s1
InChIKeyFMFQGVREUDKOGK-XLTVJXRZSA-N
XLogP6.74
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.13
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[1-(4-chlorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[3-[1-(4-chlorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]ethanone (CID 67989459) is 1-[4-[[3-[1-(4-chlorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[3-[1-(4-chlorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[3-[1-(4-chlorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]ethanone is CC(=O)c1ccc(CN2CCCC(c3c(C(=O)N4CC[C@H](c5ccccc5)C4)cnn3-c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 1-[4-[[3-[1-(4-chlorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]ethanone?
The InChIKey is FMFQGVREUDKOGK-XLTVJXRZSA-N. The full InChI is InChI=1S/C34H35ClN4O2/c1-24(40)26-11-9-25(10-12-26)21-37-18-5-8-29(22-37)33-32(20-36-39(33)31-15-13-30(35)14-16-31)34(41)38-19-17-28(23-38)27-6-3-2-4-7-27/h2-4,6-7,9-16,20,28-29H,5,8,17-19,21-23H2,1H3/t28-,29?/m0/s1.
What are the key properties of 1-[4-[[3-[1-(4-chlorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]ethanone?
1-[4-[[3-[1-(4-chlorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]ethanone has a molecular weight of 567.13 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[1-(4-chlorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 67989459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).