6-[[4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-hydroxy-5-oxo-1H-pyrazol-2-yl]methyl]pyridine-3-carbonitrile

C20H15ClN4O3 — CID 123875450

IUPAC6-[[4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-hydroxy-5-oxo-1H-pyrazol-2-yl]methyl]pyridine-3-carbonitrile
SMILESCC#Cc1cc(Cl)c(-c2c(O)n(Cc3ccc(C#N)cn3)[nH]c2=O)c(OC)c1
InChIInChI=1S/C20H15ClN4O3/c1-3-4-12-7-15(21)17(16(8-12)28-2)18-19(26)24-25(20(18)27)11-14-6-5-13(9-22)10-23-14/h5-8,10,27H,11H2,1-2H3,(H,24,26)
InChIKeyMFPDDHFFSJRQOA-UHFFFAOYSA-N
MW394.82 g/mol
LogP2.90
Rot. Bonds4

About 6-[[4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-hydroxy-5-oxo-1H-pyrazol-2-yl]methyl]pyridine-3-carbonitrile

6-[[4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-hydroxy-5-oxo-1H-pyrazol-2-yl]methyl]pyridine-3-carbonitrile (PubChem CID 123875450) has the molecular formula C20H15ClN4O3 and a molecular weight of 394.82 g/mol. Its IUPAC name is 6-[[4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-hydroxy-5-oxo-1H-pyrazol-2-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-hydroxy-5-oxo-1H-pyrazol-2-yl]methyl]pyridine-3-carbonitrile
PubChem CID123875450
Molecular FormulaC20H15ClN4O3
Molecular Weight394.82 g/mol
Exact Mass394.08
IUPAC Name6-[[4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-hydroxy-5-oxo-1H-pyrazol-2-yl]methyl]pyridine-3-carbonitrile
SMILESCC#Cc1cc(Cl)c(-c2c(O)n(Cc3ccc(C#N)cn3)[nH]c2=O)c(OC)c1
InChIInChI=1S/C20H15ClN4O3/c1-3-4-12-7-15(21)17(16(8-12)28-2)18-19(26)24-25(20(18)27)11-14-6-5-13(9-22)10-23-14/h5-8,10,27H,11H2,1-2H3,(H,24,26)
InChIKeyMFPDDHFFSJRQOA-UHFFFAOYSA-N
XLogP2.90
TPSA103.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.82
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)-1,2-dimethylpyrazol-3-one
CID 123972365
4-[(5-chloropyrazin-2-yl)methoxy]-3-methoxybenzonitrile
CID 103054689
4-[(6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile
CID 118722441
6-chloro-5-methoxypyridine-3-carbonitrile
CID 53395594
6-[(2-chloro-4-propan-2-ylphenoxy)methyl]pyridine-3-carbonitrile
CID 170746832
2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methoxycyclohex-2-en-1-one
CID 90239181
1,2-diethyl-5-hydroxy-4-(2-methoxy-6-methyl-4-prop-1-ynylphenyl)pyrazol-3-one
CID 123316846
4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methoxybenzonitrile
CID 104850258
6-[[(3R)-4-(2-chloro-4-hydroxyphenyl)-3-(4-chlorophenyl)piperazin-1-yl]methyl]pyridine-3-carbonitrile
CID 123474206
3-chloro-4-[(3,4-dimethoxyphenyl)methoxy]benzonitrile
CID 61389153
(4-cyano-2-methoxyphenyl) 3,6-dichloropyridine-2-carboxylate
CID 26892156
(4-cyano-2-methoxyphenyl) 6-chloropyridine-3-carboxylate
CID 26892085

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-hydroxy-5-oxo-1H-pyrazol-2-yl]methyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[[4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-hydroxy-5-oxo-1H-pyrazol-2-yl]methyl]pyridine-3-carbonitrile (CID 123875450) is 6-[[4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-hydroxy-5-oxo-1H-pyrazol-2-yl]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-hydroxy-5-oxo-1H-pyrazol-2-yl]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-hydroxy-5-oxo-1H-pyrazol-2-yl]methyl]pyridine-3-carbonitrile is CC#Cc1cc(Cl)c(-c2c(O)n(Cc3ccc(C#N)cn3)[nH]c2=O)c(OC)c1.
What is the InChIKey of 6-[[4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-hydroxy-5-oxo-1H-pyrazol-2-yl]methyl]pyridine-3-carbonitrile?
The InChIKey is MFPDDHFFSJRQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O3/c1-3-4-12-7-15(21)17(16(8-12)28-2)18-19(26)24-25(20(18)27)11-14-6-5-13(9-22)10-23-14/h5-8,10,27H,11H2,1-2H3,(H,24,26).
What are the key properties of 6-[[4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-hydroxy-5-oxo-1H-pyrazol-2-yl]methyl]pyridine-3-carbonitrile?
6-[[4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-hydroxy-5-oxo-1H-pyrazol-2-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 394.82 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-hydroxy-5-oxo-1H-pyrazol-2-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 123875450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).