6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C23H20ClFN4O2 — CID 4056169

IUPAC6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1cc(C)c(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1COc1ccc(F)cc1Cl
InChIInChI=1S/C23H20ClFN4O2/c1-11-6-12(2)16(7-14(11)10-30-19-5-4-15(25)8-18(19)24)21-17(9-26)22(27)31-23-20(21)13(3)28-29-23/h4-8,21H,10,27H2,1-3H3,(H,28,29)
InChIKeyWLQHEXOSMKELMG-UHFFFAOYSA-N
MW438.89 g/mol
LogP4.92
Rot. Bonds4

About 6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 4056169) has the molecular formula C23H20ClFN4O2 and a molecular weight of 438.89 g/mol. Its IUPAC name is 6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID4056169
Molecular FormulaC23H20ClFN4O2
Molecular Weight438.89 g/mol
Exact Mass438.13
IUPAC Name6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1cc(C)c(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1COc1ccc(F)cc1Cl
InChIInChI=1S/C23H20ClFN4O2/c1-11-6-12(2)16(7-14(11)10-30-19-5-4-15(25)8-18(19)24)21-17(9-26)22(27)31-23-20(21)13(3)28-29-23/h4-8,21H,10,27H2,1-3H3,(H,28,29)
InChIKeyWLQHEXOSMKELMG-UHFFFAOYSA-N
XLogP4.92
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]thiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2972459
(4R)-6-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 41005875
ethyl (4S)-6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 996739
(4R)-6-amino-4-[2-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1316762
6-amino-4-[2-[(3-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2943673
(4S)-6-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1418139
6-amino-4-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 43819102
(4S)-6-amino-4-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1084066
(4S)-6-amino-4-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 126152089
(4R)-6-amino-4-(3,5-dichloro-2-hydroxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 854124
(4R)-6-amino-4-(2-chloro-4,5-dimethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 893876
(4S)-6-amino-4-[2,4-dimethyl-5-(morpholin-4-ium-4-ylmethyl)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7348776

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 4056169) is 6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1cc(C)c(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1COc1ccc(F)cc1Cl.
What is the InChIKey of 6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is WLQHEXOSMKELMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O2/c1-11-6-12(2)16(7-14(11)10-30-19-5-4-15(25)8-18(19)24)21-17(9-26)22(27)31-23-20(21)13(3)28-29-23/h4-8,21H,10,27H2,1-3H3,(H,28,29).
What are the key properties of 6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 438.89 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 4056169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).