ethyl 1-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate

C29H33N5O4 — CID 143433502

About ethyl 1-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate

ethyl 1-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate (PubChem CID 143433502) has the molecular formula C29H33N5O4 and a molecular weight of 515.61 g/mol. Its IUPAC name is ethyl 1-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate
• PubChem CID: 143433502
• Molecular Formula: C29H33N5O4
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.25
• IUPAC Name: ethyl 1-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cn(-c2ccc(-c3nc4ccccc4o3)nc2)nc1N(C(=O)C1CCC(C)CC1)C(C)C
• InChI: InChI=1S/C29H33N5O4/c1-5-37-29(36)22-17-33(32-26(22)34(18(2)3)28(35)20-12-10-19(4)11-13-20)21-14-15-24(30-16-21)27-31-23-8-6-7-9-25(23)38-27/h6-9,14-20H,5,10-13H2,1-4H3
• InChIKey: RWEIMLZVXLEBIG-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 103.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate?

The IUPAC name of ethyl 1-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate (CID 143433502) is ethyl 1-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 1-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate?

The canonical SMILES for ethyl 1-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(-c3nc4ccccc4o3)nc2)nc1N(C(=O)C1CCC(C)CC1)C(C)C.

What is the InChIKey of ethyl 1-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate?

The InChIKey is RWEIMLZVXLEBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4/c1-5-37-29(36)22-17-33(32-26(22)34(18(2)3)28(35)20-12-10-19(4)11-13-20)21-14-15-24(30-16-21)27-31-23-8-6-7-9-25(23)38-27/h6-9,14-20H,5,10-13H2,1-4H3.

What are the key properties of ethyl 1-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate?

ethyl 1-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate has a molecular weight of 515.61 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate is sourced from PubChem (CID 143433502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).