[4-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamic acid

C20H17ClN4O2 — CID 68507122

IUPAC[4-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamic acid
SMILESCc1nn(Cc2ccc(NC(=O)O)cc2)c(C)c1-c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C20H17ClN4O2/c1-12-19(15-5-6-16(10-22)18(21)9-15)13(2)25(24-12)11-14-3-7-17(8-4-14)23-20(26)27/h3-9,23H,11H2,1-2H3,(H,26,27)
InChIKeyIJIWCKSWTFFCLB-UHFFFAOYSA-N
MW380.84 g/mol
LogP4.83
Rot. Bonds4

About [4-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamic acid

[4-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamic acid (PubChem CID 68507122) has the molecular formula C20H17ClN4O2 and a molecular weight of 380.84 g/mol. Its IUPAC name is [4-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamic acid
PubChem CID68507122
Molecular FormulaC20H17ClN4O2
Molecular Weight380.84 g/mol
Exact Mass380.10
IUPAC Name[4-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamic acid
SMILESCc1nn(Cc2ccc(NC(=O)O)cc2)c(C)c1-c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C20H17ClN4O2/c1-12-19(15-5-6-16(10-22)18(21)9-15)13(2)25(24-12)11-14-3-7-17(8-4-14)23-20(26)27/h3-9,23H,11H2,1-2H3,(H,26,27)
InChIKeyIJIWCKSWTFFCLB-UHFFFAOYSA-N
XLogP4.83
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]-1,3-thiazole-4-carbonyl chloride
CID 87476758
2-chloro-4-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 143769975
2-chloro-4-[1-[[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 68505374
4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile
CID 175265520
4-[1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 143769944
2-chloro-4-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 143770009
2-chloro-4-[1-[(2Z)-2-ethenyl-3-(2-hydroxypropan-2-yl)penta-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 143770026
butane;2-chloro-4-[3,5-dimethyl-1-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]pyrazol-4-yl]benzonitrile
CID 143770032
4-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloroaniline
CID 89058450
2-chloro-4-[3-chloro-5-methyl-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]pyrazol-4-yl]benzonitrile
CID 143769891
2-chloro-4-[1-[[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-pyridinyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 143770010
fluoro 4-[[3-cyano-4-(4-cyano-3-hydroxyphenyl)-5-methylpyrazol-1-yl]methyl]benzoate
CID 143770021

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamic acid?
The IUPAC name of [4-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamic acid (CID 68507122) is [4-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamic acid.
What is the SMILES notation for [4-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamic acid?
The canonical SMILES for [4-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamic acid is Cc1nn(Cc2ccc(NC(=O)O)cc2)c(C)c1-c1ccc(C#N)c(Cl)c1.
What is the InChIKey of [4-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamic acid?
The InChIKey is IJIWCKSWTFFCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2/c1-12-19(15-5-6-16(10-22)18(21)9-15)13(2)25(24-12)11-14-3-7-17(8-4-14)23-20(26)27/h3-9,23H,11H2,1-2H3,(H,26,27).
What are the key properties of [4-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamic acid?
[4-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamic acid has a molecular weight of 380.84 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamic acid is sourced from PubChem (CID 68507122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).