N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide;hydrochloride

C27H34Cl2N4O3 — CID 44568553

IUPACN-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide;hydrochloride
SMILESCc1cc(NC(=O)c2cccc(CN3CCOCC3)c2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIInChI=1S/C27H33ClN4O3.ClH/c1-19(2)18-35-25-8-7-24(28)15-23(25)17-32-20(3)13-26(30-32)29-27(33)22-6-4-5-21(14-22)16-31-9-11-34-12-10-31;/h4-8,13-15,19H,9-12,16-18H2,1-3H3,(H,29,30,33);1H
InChIKeyQAVSKTFQIWFMOT-UHFFFAOYSA-N
MW533.50 g/mol
LogP5.43
Rot. Bonds9

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

N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide;hydrochloride (PubChem CID 44568553) has the molecular formula C27H34Cl2N4O3 and a molecular weight of 533.50 g/mol. Its IUPAC name is N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide;hydrochloride
PubChem CID44568553
Molecular FormulaC27H34Cl2N4O3
Molecular Weight533.50 g/mol
Exact Mass532.20
IUPAC NameN-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide;hydrochloride
SMILESCc1cc(NC(=O)c2cccc(CN3CCOCC3)c2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIInChI=1S/C27H33ClN4O3.ClH/c1-19(2)18-35-25-8-7-24(28)15-23(25)17-32-20(3)13-26(30-32)29-27(33)22-6-4-5-21(14-22)16-31-9-11-34-12-10-31;/h4-8,13-15,19H,9-12,16-18H2,1-3H3,(H,29,30,33);1H
InChIKeyQAVSKTFQIWFMOT-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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Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide;hydrochloride?
The IUPAC name of N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide;hydrochloride (CID 44568553) is N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide;hydrochloride.
What is the SMILES notation for N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide;hydrochloride?
The canonical SMILES for N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide;hydrochloride is Cc1cc(NC(=O)c2cccc(CN3CCOCC3)c2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl.
What is the InChIKey of N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide;hydrochloride?
The InChIKey is QAVSKTFQIWFMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O3.ClH/c1-19(2)18-35-25-8-7-24(28)15-23(25)17-32-20(3)13-26(30-32)29-27(33)22-6-4-5-21(14-22)16-31-9-11-34-12-10-31;/h4-8,13-15,19H,9-12,16-18H2,1-3H3,(H,29,30,33);1H.
What are the key properties of N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide;hydrochloride?
N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide;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 N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide;hydrochloride is sourced from PubChem (CID 44568553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).