N-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide

C22H22FN5O2 — CID 21018359

IUPACN-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(OCCN(C)C)c(C#N)c2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C22H22FN5O2/c1-15-20(14-25-28(15)19-7-4-17(23)5-8-19)22(29)26-18-6-9-21(16(12-18)13-24)30-11-10-27(2)3/h4-9,12,14H,10-11H2,1-3H3,(H,26,29)
InChIKeyLXMJWSXNOMARPQ-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.38
Rot. Bonds7

About N-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide

N-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide (PubChem CID 21018359) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
PubChem CID21018359
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC NameN-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(OCCN(C)C)c(C#N)c2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C22H22FN5O2/c1-15-20(14-25-28(15)19-7-4-17(23)5-8-19)22(29)26-18-6-9-21(16(12-18)13-24)30-11-10-27(2)3/h4-9,12,14H,10-11H2,1-3H3,(H,26,29)
InChIKeyLXMJWSXNOMARPQ-UHFFFAOYSA-N
XLogP3.38
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55961636
ethyl 4-[4-[2-cyano-4-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]piperazin-1-yl]butanoate
CID 21018347
1-(4-chlorophenyl)-N-(3-cyano-4-piperidin-4-yloxyphenyl)-5-methylpyrazole-4-carboxamide
CID 22228133
N-[4-(diethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 39694099
N-[3-cyano-4-(2-morpholin-4-ylethylsulfanyl)phenyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 22228047
1-(4-chlorophenyl)-N-[3-cyano-4-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide
CID 22228083
1-(4-fluorophenyl)-5-methyl-N-pyridazin-4-ylpyrazole-4-carboxamide
CID 45255298
N-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanophenyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide
CID 22227914
N-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanophenyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide;hydrate
CID 22227913
1-(4-fluorophenyl)-5-methyl-N-[3-(methylcarbamoylamino)phenyl]pyrazole-4-carboxamide
CID 31814622
1-(4-bromophenyl)-N-(3,4-diethoxyphenyl)-5-methylpyrazole-4-carboxamide
CID 46562409
N'-(4-butoxy-3-methoxybenzoyl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carbohydrazide
CID 46587133

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide (CID 21018359) is N-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(OCCN(C)C)c(C#N)c2)cnn1-c1ccc(F)cc1.
What is the InChIKey of N-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide?
The InChIKey is LXMJWSXNOMARPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-15-20(14-25-28(15)19-7-4-17(23)5-8-19)22(29)26-18-6-9-21(16(12-18)13-24)30-11-10-27(2)3/h4-9,12,14H,10-11H2,1-3H3,(H,26,29).
What are the key properties of N-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide?
N-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 21018359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).