1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide

C23H26ClN3O3 — CID 44568665

IUPAC1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(CO)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C
InChIInChI=1S/C23H26ClN3O3/c1-15(2)14-30-22-9-6-19(24)11-18(22)12-27-16(3)10-21(26-27)23(29)25-20-7-4-17(13-28)5-8-20/h4-11,15,28H,12-14H2,1-3H3,(H,25,29)
InChIKeyOKKQLAKSDOFDHZ-UHFFFAOYSA-N
MW427.93 g/mol
LogP4.67
Rot. Bonds8

About 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide

1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 44568665) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID44568665
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Name1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(CO)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C
InChIInChI=1S/C23H26ClN3O3/c1-15(2)14-30-22-9-6-19(24)11-18(22)12-27-16(3)10-21(26-27)23(29)25-20-7-4-17(13-28)5-8-20/h4-11,15,28H,12-14H2,1-3H3,(H,25,29)
InChIKeyOKKQLAKSDOFDHZ-UHFFFAOYSA-N
XLogP4.67
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride
CID 44568757
1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-(4-formyl-2-methoxyphenyl)-5-methylpyrazole-3-carboxamide;1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide
CID 158138216
sodium 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carboxylate
CID 23696344
[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(2-methylpropoxy)phenyl]methanol
CID 23159864
N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(ethylaminomethyl)-2-fluorobenzamide;hydrochloride
CID 68911995
1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carbonyl chloride
CID 87620376
N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-[1-(2-methylpropylamino)ethyl]benzamide;hydrochloride
CID 44568629
[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-(2-trimethylsilylethyl)carbamic acid
CID 68908599
1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 86688727
ethyl 1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylate
CID 86688726
[4-(pyrrolidin-1-ylmethyl)cyclohexyl] N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate;hydrochloride
CID 68912235
[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl] N-[4-(piperidin-1-ylmethyl)cyclohexyl]carbamate
CID 91305477

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 44568665) is 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(CO)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.
What is the InChIKey of 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is OKKQLAKSDOFDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c1-15(2)14-30-22-9-6-19(24)11-18(22)12-27-16(3)10-21(26-27)23(29)25-20-7-4-17(13-28)5-8-20/h4-11,15,28H,12-14H2,1-3H3,(H,25,29).
What are the key properties of 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide?
1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 427.93 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 44568665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).