2-ethyl-N-[(1S)-2-[[5-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)-2-pyridinylidene]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide

C27H34N6O3 — CID 168679397

IUPAC2-ethyl-N-[(1S)-2-[[5-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)-2-pyridinylidene]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)/N=C1/C=CC(=C2C(C)=CN(O)C=C2C)C=N1)C1CCC(C)CC1
InChIInChI=1S/C27H34N6O3/c1-5-33-22(12-13-29-33)26(34)31-25(20-8-6-17(2)7-9-20)27(35)30-23-11-10-21(14-28-23)24-18(3)15-32(36)16-19(24)4/h10-17,20,25,36H,5-9H2,1-4H3,(H,31,34)/b30-23-/t17?,20?,25-/m0/s1
InChIKeySJSDTGQTBRTDSP-TXICQHOMSA-N
MW490.61 g/mol
LogP4.20
Rot. Bonds5

About 2-ethyl-N-[(1S)-2-[[5-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)-2-pyridinylidene]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide

2-ethyl-N-[(1S)-2-[[5-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)-2-pyridinylidene]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide (PubChem CID 168679397) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-ethyl-N-[(1S)-2-[[5-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)-2-pyridinylidene]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[(1S)-2-[[5-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)-2-pyridinylidene]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide
PubChem CID168679397
Molecular FormulaC27H34N6O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC Name2-ethyl-N-[(1S)-2-[[5-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)-2-pyridinylidene]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)/N=C1/C=CC(=C2C(C)=CN(O)C=C2C)C=N1)C1CCC(C)CC1
InChIInChI=1S/C27H34N6O3/c1-5-33-22(12-13-29-33)26(34)31-25(20-8-6-17(2)7-9-20)27(35)30-23-11-10-21(14-28-23)24-18(3)15-32(36)16-19(24)4/h10-17,20,25,36H,5-9H2,1-4H3,(H,31,34)/b30-23-/t17?,20?,25-/m0/s1
InChIKeySJSDTGQTBRTDSP-TXICQHOMSA-N
XLogP4.20
TPSA112.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(1S)-2-[[5-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)-2-pyridinylidene]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide?
The IUPAC name of 2-ethyl-N-[(1S)-2-[[5-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)-2-pyridinylidene]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide (CID 168679397) is 2-ethyl-N-[(1S)-2-[[5-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)-2-pyridinylidene]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-ethyl-N-[(1S)-2-[[5-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)-2-pyridinylidene]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-ethyl-N-[(1S)-2-[[5-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)-2-pyridinylidene]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](C(=O)/N=C1/C=CC(=C2C(C)=CN(O)C=C2C)C=N1)C1CCC(C)CC1.
What is the InChIKey of 2-ethyl-N-[(1S)-2-[[5-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)-2-pyridinylidene]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide?
The InChIKey is SJSDTGQTBRTDSP-TXICQHOMSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-5-33-22(12-13-29-33)26(34)31-25(20-8-6-17(2)7-9-20)27(35)30-23-11-10-21(14-28-23)24-18(3)15-32(36)16-19(24)4/h10-17,20,25,36H,5-9H2,1-4H3,(H,31,34)/b30-23-/t17?,20?,25-/m0/s1.
What are the key properties of 2-ethyl-N-[(1S)-2-[[5-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)-2-pyridinylidene]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide?
2-ethyl-N-[(1S)-2-[[5-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)-2-pyridinylidene]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide has a molecular weight of 490.61 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[(1S)-2-[[5-(1-hydroxy-3,5-dimethyl-4-pyridinylidene)-2-pyridinylidene]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 168679397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).