1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride

C27H34Cl2N4O3 — CID 44568757

IUPAC1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)Nc2ccc(CN3CCOCC3)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIInChI=1S/C27H33ClN4O3.ClH/c1-19(2)18-35-26-9-6-23(28)15-22(26)17-32-20(3)14-25(30-32)27(33)29-24-7-4-21(5-8-24)16-31-10-12-34-13-11-31;/h4-9,14-15,19H,10-13,16-18H2,1-3H3,(H,29,33);1H
InChIKeyGBIRWVRJXPTHLW-UHFFFAOYSA-N
MW533.50 g/mol
LogP5.43
Rot. Bonds9

About 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride

1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride (PubChem CID 44568757) has the molecular formula C27H34Cl2N4O3 and a molecular weight of 533.50 g/mol. Its IUPAC name is 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride
PubChem CID44568757
Molecular FormulaC27H34Cl2N4O3
Molecular Weight533.50 g/mol
Exact Mass532.20
IUPAC Name1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)Nc2ccc(CN3CCOCC3)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIInChI=1S/C27H33ClN4O3.ClH/c1-19(2)18-35-26-9-6-23(28)15-22(26)17-32-20(3)14-25(30-32)27(33)29-24-7-4-21(5-8-24)16-31-10-12-34-13-11-31;/h4-9,14-15,19H,10-13,16-18H2,1-3H3,(H,29,33);1H
InChIKeyGBIRWVRJXPTHLW-UHFFFAOYSA-N
XLogP5.43
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.50
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 44568665
sodium 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carboxylate
CID 23696344
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
N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(ethylaminomethyl)-2-fluorobenzamide;hydrochloride
CID 68911995
N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-[1-(2-methylpropylamino)ethyl]benzamide;hydrochloride
CID 44568629
[4-(pyrrolidin-1-ylmethyl)cyclohexyl] N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate;hydrochloride
CID 68912235
3-[4-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-oxopiperazin-1-yl]propanamide;hydrochloride
CID 68910714
1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carbonyl chloride
CID 87620376
2-(2,4-dichlorophenoxy)-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 979211
[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl] N-[4-(piperidin-1-ylmethyl)cyclohexyl]carbamate
CID 91305477
N-[(E)-N-[[5-chloro-2-(2-methylpropoxy)phenyl]methylamino]-C-[(E)-prop-1-enyl]carbonimidoyl]-2-fluoro-4-(morpholin-4-ylmethyl)benzamide
CID 136602431
1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 86688727

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride?
The IUPAC name of 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride (CID 44568757) is 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride?
The canonical SMILES for 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride is Cc1cc(C(=O)Nc2ccc(CN3CCOCC3)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl.
What is the InChIKey of 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride?
The InChIKey is GBIRWVRJXPTHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O3.ClH/c1-19(2)18-35-26-9-6-23(28)15-22(26)17-32-20(3)14-25(30-32)27(33)29-24-7-4-21(5-8-24)16-31-10-12-34-13-11-31;/h4-9,14-15,19H,10-13,16-18H2,1-3H3,(H,29,33);1H.
What are the key properties of 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride?
1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride has a molecular weight of 533.50 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 44568757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).