3-[[[(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile

C27H30N4 — CID 40780375

IUPAC3-[[[(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile
SMILESCc1nn(-c2ccc(C(C)C)cc2)c(C)c1[C@@H]1C=C[C@@H](NCc2cccc(C#N)c2)C1
InChIInChI=1S/C27H30N4/c1-18(2)23-9-12-26(13-10-23)31-20(4)27(19(3)30-31)24-8-11-25(15-24)29-17-22-7-5-6-21(14-22)16-28/h5-14,18,24-25,29H,15,17H2,1-4H3/t24-,25-/m1/s1
InChIKeySPSHMHBLOYOLSW-JWQCQUIFSA-N
MW410.57 g/mol
LogP5.69
Rot. Bonds6

About 3-[[[(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile

3-[[[(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile (PubChem CID 40780375) has the molecular formula C27H30N4 and a molecular weight of 410.57 g/mol. Its IUPAC name is 3-[[[(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile
PubChem CID40780375
Molecular FormulaC27H30N4
Molecular Weight410.57 g/mol
Exact Mass410.25
IUPAC Name3-[[[(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile
SMILESCc1nn(-c2ccc(C(C)C)cc2)c(C)c1[C@@H]1C=C[C@@H](NCc2cccc(C#N)c2)C1
InChIInChI=1S/C27H30N4/c1-18(2)23-9-12-26(13-10-23)31-20(4)27(19(3)30-31)24-8-11-25(15-24)29-17-22-7-5-6-21(14-22)16-28/h5-14,18,24-25,29H,15,17H2,1-4H3/t24-,25-/m1/s1
InChIKeySPSHMHBLOYOLSW-JWQCQUIFSA-N
XLogP5.69
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.57
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[[(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile (CID 40780375) is 3-[[[(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile is Cc1nn(-c2ccc(C(C)C)cc2)c(C)c1[C@@H]1C=C[C@@H](NCc2cccc(C#N)c2)C1.
What is the InChIKey of 3-[[[(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile?
The InChIKey is SPSHMHBLOYOLSW-JWQCQUIFSA-N. The full InChI is InChI=1S/C27H30N4/c1-18(2)23-9-12-26(13-10-23)31-20(4)27(19(3)30-31)24-8-11-25(15-24)29-17-22-7-5-6-21(14-22)16-28/h5-14,18,24-25,29H,15,17H2,1-4H3/t24-,25-/m1/s1.
What are the key properties of 3-[[[(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile?
3-[[[(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile has a molecular weight of 410.57 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 40780375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).