4-[(4S,5S)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1H-pyrazol-5-yl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile

C27H26ClN7O3 — CID 118548061

About 4-[(4S,5S)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1H-pyrazol-5-yl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile

4-[(4S,5S)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1H-pyrazol-5-yl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile (PubChem CID 118548061) has the molecular formula C27H26ClN7O3 and a molecular weight of 532.00 g/mol. Its IUPAC name is 4-[(4S,5S)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1H-pyrazol-5-yl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile.

Molecular Properties

• Compound Name: 4-[(4S,5S)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1H-pyrazol-5-yl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile
• PubChem CID: 118548061
• Molecular Formula: C27H26ClN7O3
• Molecular Weight: 532.00 g/mol
• Exact Mass: 531.18
• IUPAC Name: 4-[(4S,5S)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1H-pyrazol-5-yl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile
• SMILES: CC(C)Oc1cc(C#N)ccc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccn[nH]2)N1C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C27H26ClN7O3/c1-16(2)38-22-13-17(14-29)3-8-20(22)26-32-24(18-4-6-19(28)7-5-18)25(21-9-10-31-33-21)35(26)27(37)34-12-11-30-23(36)15-34/h3-10,13,16,24-25H,11-12,15H2,1-2H3,(H,30,36)(H,31,33)/t24-,25+/m0/s1
• InChIKey: MPNZWUNGKZKAIB-LOSJGSFVSA-N
• XLogP: 3.82
• TPSA: 126.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.00
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(4S,5S)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1H-pyrazol-5-yl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile?

The IUPAC name of 4-[(4S,5S)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1H-pyrazol-5-yl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile (CID 118548061) is 4-[(4S,5S)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1H-pyrazol-5-yl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile.

What is the SMILES notation for 4-[(4S,5S)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1H-pyrazol-5-yl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile?

The canonical SMILES for 4-[(4S,5S)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1H-pyrazol-5-yl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile is CC(C)Oc1cc(C#N)ccc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccn[nH]2)N1C(=O)N1CCNC(=O)C1.

What is the InChIKey of 4-[(4S,5S)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1H-pyrazol-5-yl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile?

The InChIKey is MPNZWUNGKZKAIB-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H26ClN7O3/c1-16(2)38-22-13-17(14-29)3-8-20(22)26-32-24(18-4-6-19(28)7-5-18)25(21-9-10-31-33-21)35(26)27(37)34-12-11-30-23(36)15-34/h3-10,13,16,24-25H,11-12,15H2,1-2H3,(H,30,36)(H,31,33)/t24-,25+/m0/s1.

What are the key properties of 4-[(4S,5S)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1H-pyrazol-5-yl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile?

4-[(4S,5S)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1H-pyrazol-5-yl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile has a molecular weight of 532.00 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4S,5S)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-5-(1H-pyrazol-5-yl)-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxybenzonitrile is sourced from PubChem (CID 118548061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).