butane;4-[3,5-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazol-4-yl]-2-hydroxybenzonitrile;fluoro formate

C24H29FN4O3 — CID 143769920

IUPACbutane;4-[3,5-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazol-4-yl]-2-hydroxybenzonitrile;fluoro formate
SMILESCCCC.Cc1ccc(Cn2nc(C)c(-c3ccc(C#N)c(O)c3)c2C)cn1.O=COF
InChIInChI=1S/C19H18N4O.C4H10.CHFO2/c1-12-4-5-15(10-21-12)11-23-14(3)19(13(2)22-23)16-6-7-17(9-20)18(24)8-16;1-3-4-2;2-4-1-3/h4-8,10,24H,11H2,1-3H3;3-4H2,1-2H3;1H
InChIKeyVPVSMPMNDUJPGA-UHFFFAOYSA-N
MW440.52 g/mol
LogP5.35
Rot. Bonds5

About butane;4-[3,5-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazol-4-yl]-2-hydroxybenzonitrile;fluoro formate

butane;4-[3,5-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazol-4-yl]-2-hydroxybenzonitrile;fluoro formate (PubChem CID 143769920) has the molecular formula C24H29FN4O3 and a molecular weight of 440.52 g/mol. Its IUPAC name is butane;4-[3,5-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazol-4-yl]-2-hydroxybenzonitrile;fluoro formate.

Molecular Properties

Compound Namebutane;4-[3,5-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazol-4-yl]-2-hydroxybenzonitrile;fluoro formate
PubChem CID143769920
Molecular FormulaC24H29FN4O3
Molecular Weight440.52 g/mol
Exact Mass440.22
IUPAC Namebutane;4-[3,5-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazol-4-yl]-2-hydroxybenzonitrile;fluoro formate
SMILESCCCC.Cc1ccc(Cn2nc(C)c(-c3ccc(C#N)c(O)c3)c2C)cn1.O=COF
InChIInChI=1S/C19H18N4O.C4H10.CHFO2/c1-12-4-5-15(10-21-12)11-23-14(3)19(13(2)22-23)16-6-7-17(9-20)18(24)8-16;1-3-4-2;2-4-1-3/h4-8,10,24H,11H2,1-3H3;3-4H2,1-2H3;1H
InChIKeyVPVSMPMNDUJPGA-UHFFFAOYSA-N
XLogP5.35
TPSA101.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butane;4-[3,5-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazol-4-yl]-2-hydroxybenzonitrile;fluoro formate with MolForge

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Related Compounds

fluoro 4-[[3-cyano-4-(4-cyano-3-hydroxyphenyl)-5-methylpyrazol-1-yl]methyl]benzoate
CID 143770021
4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile
CID 175265520
[4-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamic acid
CID 68507122
4-[3,5-dimethyl-1-(pyrazin-2-ylmethyl)pyrazol-4-yl]-2-methylbenzonitrile
CID 70879459
[1-[[[4-[[3-amino-4-(4-cyano-3-hydroxyphenyl)-5-methylpyrazol-1-yl]methyl]benzoyl]amino]methyl]cyclopropyl] hypofluorite
CID 143769955
butane;2-chloro-4-[3,5-dimethyl-1-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]pyrazol-4-yl]benzonitrile
CID 143770032
4-[1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 143769944
2-chloro-4-[1-[[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 68505374
2-chloro-4-[1-[[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-pyridinyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 143770010
2-chloro-4-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 143769975
2-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]-1,3-thiazole-4-carbonyl chloride
CID 87476758
2-fluoro-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile
CID 107881978

Frequently Asked Questions

What is the IUPAC name of butane;4-[3,5-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazol-4-yl]-2-hydroxybenzonitrile;fluoro formate?
The IUPAC name of butane;4-[3,5-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazol-4-yl]-2-hydroxybenzonitrile;fluoro formate (CID 143769920) is butane;4-[3,5-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazol-4-yl]-2-hydroxybenzonitrile;fluoro formate.
What is the SMILES notation for butane;4-[3,5-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazol-4-yl]-2-hydroxybenzonitrile;fluoro formate?
The canonical SMILES for butane;4-[3,5-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazol-4-yl]-2-hydroxybenzonitrile;fluoro formate is CCCC.Cc1ccc(Cn2nc(C)c(-c3ccc(C#N)c(O)c3)c2C)cn1.O=COF.
What is the InChIKey of butane;4-[3,5-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazol-4-yl]-2-hydroxybenzonitrile;fluoro formate?
The InChIKey is VPVSMPMNDUJPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O.C4H10.CHFO2/c1-12-4-5-15(10-21-12)11-23-14(3)19(13(2)22-23)16-6-7-17(9-20)18(24)8-16;1-3-4-2;2-4-1-3/h4-8,10,24H,11H2,1-3H3;3-4H2,1-2H3;1H.
What are the key properties of butane;4-[3,5-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazol-4-yl]-2-hydroxybenzonitrile;fluoro formate?
butane;4-[3,5-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazol-4-yl]-2-hydroxybenzonitrile;fluoro formate has a molecular weight of 440.52 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butane;4-[3,5-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazol-4-yl]-2-hydroxybenzonitrile;fluoro formate is sourced from PubChem (CID 143769920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).