5-(2,6-dimethoxyphenyl)-N-[(3S)-5-methyl-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide

C26H40N4O4 — CID 118568817

IUPAC5-(2,6-dimethoxyphenyl)-N-[(3S)-5-methyl-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@H](CC(=O)NC(C)C)CC(C)C)nn1CC(C)C
InChIInChI=1S/C26H40N4O4/c1-16(2)12-19(13-24(31)27-18(5)6)28-26(32)20-14-21(30(29-20)15-17(3)4)25-22(33-7)10-9-11-23(25)34-8/h9-11,14,16-19H,12-13,15H2,1-8H3,(H,27,31)(H,28,32)/t19-/m0/s1
InChIKeyMRQLJUIFVXIZQD-IBGZPJMESA-N
MW472.63 g/mol
LogP4.28
Rot. Bonds12

About 5-(2,6-dimethoxyphenyl)-N-[(3S)-5-methyl-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide

5-(2,6-dimethoxyphenyl)-N-[(3S)-5-methyl-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide (PubChem CID 118568817) has the molecular formula C26H40N4O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is 5-(2,6-dimethoxyphenyl)-N-[(3S)-5-methyl-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(2,6-dimethoxyphenyl)-N-[(3S)-5-methyl-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide
PubChem CID118568817
Molecular FormulaC26H40N4O4
Molecular Weight472.63 g/mol
Exact Mass472.30
IUPAC Name5-(2,6-dimethoxyphenyl)-N-[(3S)-5-methyl-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@H](CC(=O)NC(C)C)CC(C)C)nn1CC(C)C
InChIInChI=1S/C26H40N4O4/c1-16(2)12-19(13-24(31)27-18(5)6)28-26(32)20-14-21(30(29-20)15-17(3)4)25-22(33-7)10-9-11-23(25)34-8/h9-11,14,16-19H,12-13,15H2,1-8H3,(H,27,31)(H,28,32)/t19-/m0/s1
InChIKeyMRQLJUIFVXIZQD-IBGZPJMESA-N
XLogP4.28
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethoxyphenyl)-N-[(3S)-5-methyl-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide?
The IUPAC name of 5-(2,6-dimethoxyphenyl)-N-[(3S)-5-methyl-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide (CID 118568817) is 5-(2,6-dimethoxyphenyl)-N-[(3S)-5-methyl-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-(2,6-dimethoxyphenyl)-N-[(3S)-5-methyl-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide?
The canonical SMILES for 5-(2,6-dimethoxyphenyl)-N-[(3S)-5-methyl-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide is COc1cccc(OC)c1-c1cc(C(=O)N[C@H](CC(=O)NC(C)C)CC(C)C)nn1CC(C)C.
What is the InChIKey of 5-(2,6-dimethoxyphenyl)-N-[(3S)-5-methyl-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide?
The InChIKey is MRQLJUIFVXIZQD-IBGZPJMESA-N. The full InChI is InChI=1S/C26H40N4O4/c1-16(2)12-19(13-24(31)27-18(5)6)28-26(32)20-14-21(30(29-20)15-17(3)4)25-22(33-7)10-9-11-23(25)34-8/h9-11,14,16-19H,12-13,15H2,1-8H3,(H,27,31)(H,28,32)/t19-/m0/s1.
What are the key properties of 5-(2,6-dimethoxyphenyl)-N-[(3S)-5-methyl-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide?
5-(2,6-dimethoxyphenyl)-N-[(3S)-5-methyl-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide has a molecular weight of 472.63 g/mol, XLogP of 4.28, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethoxyphenyl)-N-[(3S)-5-methyl-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 118568817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).