1-N,1-N'-bis[1-(oxolan-3-ylmethyl)pyrazol-3-yl]cyclobutane-1,1-dicarboxamide

C22H30N6O4 — CID 166227497

IUPAC1-N,1-N'-bis[1-(oxolan-3-ylmethyl)pyrazol-3-yl]cyclobutane-1,1-dicarboxamide
SMILESO=C(Nc1ccn(CC2CCOC2)n1)C1(C(=O)Nc2ccn(CC3CCOC3)n2)CCC1
InChIInChI=1S/C22H30N6O4/c29-20(23-18-2-8-27(25-18)12-16-4-10-31-14-16)22(6-1-7-22)21(30)24-19-3-9-28(26-19)13-17-5-11-32-15-17/h2-3,8-9,16-17H,1,4-7,10-15H2,(H,23,25,29)(H,24,26,30)
InChIKeyBCTAEGMGWNYVLY-UHFFFAOYSA-N
MW442.52 g/mol
LogP1.90
Rot. Bonds8

About 1-N,1-N'-bis[1-(oxolan-3-ylmethyl)pyrazol-3-yl]cyclobutane-1,1-dicarboxamide

1-N,1-N'-bis[1-(oxolan-3-ylmethyl)pyrazol-3-yl]cyclobutane-1,1-dicarboxamide (PubChem CID 166227497) has the molecular formula C22H30N6O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 1-N,1-N'-bis[1-(oxolan-3-ylmethyl)pyrazol-3-yl]cyclobutane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N,1-N'-bis[1-(oxolan-3-ylmethyl)pyrazol-3-yl]cyclobutane-1,1-dicarboxamide
PubChem CID166227497
Molecular FormulaC22H30N6O4
Molecular Weight442.52 g/mol
Exact Mass442.23
IUPAC Name1-N,1-N'-bis[1-(oxolan-3-ylmethyl)pyrazol-3-yl]cyclobutane-1,1-dicarboxamide
SMILESO=C(Nc1ccn(CC2CCOC2)n1)C1(C(=O)Nc2ccn(CC3CCOC3)n2)CCC1
InChIInChI=1S/C22H30N6O4/c29-20(23-18-2-8-27(25-18)12-16-4-10-31-14-16)22(6-1-7-22)21(30)24-19-3-9-28(26-19)13-17-5-11-32-15-17/h2-3,8-9,16-17H,1,4-7,10-15H2,(H,23,25,29)(H,24,26,30)
InChIKeyBCTAEGMGWNYVLY-UHFFFAOYSA-N
XLogP1.90
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-(oxan-3-ylmethyl)pyrazole
CID 130610539
1-(oxan-4-ylmethyl)pyrazole-3-carboxamide
CID 118365559
(3aS,7aS)-N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 167806834
N-[1-(cyclopropylmethyl)pyrazol-3-yl]-3,5-difluoropyridine-4-carboxamide
CID 155688305
ethyl 1-(oxan-4-ylmethyl)pyrazole-3-carboxylate
CID 67227127
N-[1-(cyclopropylmethyl)pyrazol-3-yl]-3,4-diphenylbutanamide
CID 154878015
4,4-difluoro-N-[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-3-yl]cyclohexane-1-carboxamide
CID 138994791
2-[3-[[2-[(2R)-oxan-2-yl]acetyl]amino]pyrazol-1-yl]acetic acid
CID 129402351
methyl 1-[[(3R)-oxolan-3-yl]methyl]triazole-4-carboxylate
CID 129412512
1-[1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]ethanone
CID 129368054
1-[4-(oxolan-3-yloxy)phenyl]-3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]urea
CID 126792061
2-(oxolan-3-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 131902739

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N'-bis[1-(oxolan-3-ylmethyl)pyrazol-3-yl]cyclobutane-1,1-dicarboxamide?
The IUPAC name of 1-N,1-N'-bis[1-(oxolan-3-ylmethyl)pyrazol-3-yl]cyclobutane-1,1-dicarboxamide (CID 166227497) is 1-N,1-N'-bis[1-(oxolan-3-ylmethyl)pyrazol-3-yl]cyclobutane-1,1-dicarboxamide.
What is the SMILES notation for 1-N,1-N'-bis[1-(oxolan-3-ylmethyl)pyrazol-3-yl]cyclobutane-1,1-dicarboxamide?
The canonical SMILES for 1-N,1-N'-bis[1-(oxolan-3-ylmethyl)pyrazol-3-yl]cyclobutane-1,1-dicarboxamide is O=C(Nc1ccn(CC2CCOC2)n1)C1(C(=O)Nc2ccn(CC3CCOC3)n2)CCC1.
What is the InChIKey of 1-N,1-N'-bis[1-(oxolan-3-ylmethyl)pyrazol-3-yl]cyclobutane-1,1-dicarboxamide?
The InChIKey is BCTAEGMGWNYVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4/c29-20(23-18-2-8-27(25-18)12-16-4-10-31-14-16)22(6-1-7-22)21(30)24-19-3-9-28(26-19)13-17-5-11-32-15-17/h2-3,8-9,16-17H,1,4-7,10-15H2,(H,23,25,29)(H,24,26,30).
What are the key properties of 1-N,1-N'-bis[1-(oxolan-3-ylmethyl)pyrazol-3-yl]cyclobutane-1,1-dicarboxamide?
1-N,1-N'-bis[1-(oxolan-3-ylmethyl)pyrazol-3-yl]cyclobutane-1,1-dicarboxamide has a molecular weight of 442.52 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N'-bis[1-(oxolan-3-ylmethyl)pyrazol-3-yl]cyclobutane-1,1-dicarboxamide is sourced from PubChem (CID 166227497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).