methyl 4-[[6-[1-(6-aminohexyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate

C25H33N7O4 — CID 122445332

IUPACmethyl 4-[[6-[1-(6-aminohexyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C2CCOCC2)cc1NC(=O)c1cccc(-c2cnn(CCCCCCN)c2)n1
InChIInChI=1S/C25H33N7O4/c1-35-25(34)23-22(17-32(30-23)19-9-13-36-14-10-19)29-24(33)21-8-6-7-20(28-21)18-15-27-31(16-18)12-5-3-2-4-11-26/h6-8,15-17,19H,2-5,9-14,26H2,1H3,(H,29,33)
InChIKeyAYZFROUPJVRGTM-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.05
Rot. Bonds11

About methyl 4-[[6-[1-(6-aminohexyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate

methyl 4-[[6-[1-(6-aminohexyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate (PubChem CID 122445332) has the molecular formula C25H33N7O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is methyl 4-[[6-[1-(6-aminohexyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[6-[1-(6-aminohexyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate
PubChem CID122445332
Molecular FormulaC25H33N7O4
Molecular Weight495.58 g/mol
Exact Mass495.26
IUPAC Namemethyl 4-[[6-[1-(6-aminohexyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C2CCOCC2)cc1NC(=O)c1cccc(-c2cnn(CCCCCCN)c2)n1
InChIInChI=1S/C25H33N7O4/c1-35-25(34)23-22(17-32(30-23)19-9-13-36-14-10-19)29-24(33)21-8-6-7-20(28-21)18-15-27-31(16-18)12-5-3-2-4-11-26/h6-8,15-17,19H,2-5,9-14,26H2,1H3,(H,29,33)
InChIKeyAYZFROUPJVRGTM-UHFFFAOYSA-N
XLogP3.05
TPSA139.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[1-(6-aminohexyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate?
The IUPAC name of methyl 4-[[6-[1-(6-aminohexyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate (CID 122445332) is methyl 4-[[6-[1-(6-aminohexyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[[6-[1-(6-aminohexyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[[6-[1-(6-aminohexyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate is COC(=O)c1nn(C2CCOCC2)cc1NC(=O)c1cccc(-c2cnn(CCCCCCN)c2)n1.
What is the InChIKey of methyl 4-[[6-[1-(6-aminohexyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate?
The InChIKey is AYZFROUPJVRGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O4/c1-35-25(34)23-22(17-32(30-23)19-9-13-36-14-10-19)29-24(33)21-8-6-7-20(28-21)18-15-27-31(16-18)12-5-3-2-4-11-26/h6-8,15-17,19H,2-5,9-14,26H2,1H3,(H,29,33).
What are the key properties of methyl 4-[[6-[1-(6-aminohexyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate?
methyl 4-[[6-[1-(6-aminohexyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 3.05, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[1-(6-aminohexyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate is sourced from PubChem (CID 122445332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).