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

C27H34Cl2N4O2 — CID 44568511

IUPACN-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride
SMILESCc1cc(NC(=O)c2cccc(CN3CCCC3)c2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIInChI=1S/C27H33ClN4O2.ClH/c1-19(2)18-34-25-10-9-24(28)15-23(25)17-32-20(3)13-26(30-32)29-27(33)22-8-6-7-21(14-22)16-31-11-4-5-12-31;/h6-10,13-15,19H,4-5,11-12,16-18H2,1-3H3,(H,29,30,33);1H
InChIKeyPRKJXODUWVUQLS-UHFFFAOYSA-N
MW517.50 g/mol
LogP6.20
Rot. Bonds9

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

N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride (PubChem CID 44568511) has the molecular formula C27H34Cl2N4O2 and a molecular weight of 517.50 g/mol. Its IUPAC name is N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride
PubChem CID44568511
Molecular FormulaC27H34Cl2N4O2
Molecular Weight517.50 g/mol
Exact Mass516.21
IUPAC NameN-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride
SMILESCc1cc(NC(=O)c2cccc(CN3CCCC3)c2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIInChI=1S/C27H33ClN4O2.ClH/c1-19(2)18-34-25-10-9-24(28)15-23(25)17-32-20(3)13-26(30-32)29-27(33)22-8-6-7-21(14-22)16-31-11-4-5-12-31;/h6-10,13-15,19H,4-5,11-12,16-18H2,1-3H3,(H,29,30,33);1H
InChIKeyPRKJXODUWVUQLS-UHFFFAOYSA-N
XLogP6.20
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.50
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride
CID 44568596
propan-2-yl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
CID 11962967
ethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
CID 11962968
2-methylpropyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
CID 11962969
N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]cyclopentanecarboxamide
CID 11963102
N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide
CID 11963134
N-[1-({5-chloro-2-[(phenylmethyl)oxy]phenyl}methyl)-5-methyl-1H-pyrazol-3-yl]-3,3-dimethylbutanamide
CID 11963140
N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-phenylpropanamide
CID 11963176
tert-Butyl (1-(2-(benzyloxy)-5-chlorobenzyl)-5-methyl-1H-pyrazol-3-yl)carbamate
CID 11963255
N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-2-pyridin-4-ylacetamide
CID 44448300
N-[1-({5-chloro-2-[(phenylmethyl)oxy]phenyl}methyl)-5-methyl-1H-pyrazol-3-yl]-2-phenylacetamide
CID 44448324
N-[1-({5-chloro-2-[(phenyl methyl)oxy]phenyl}methyl)-5-methyl-1H-pyrazol-3-yl]-2-(2-pyridinyl)acetamide
CID 44448325

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride?
The IUPAC name of N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride (CID 44568511) is N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride.
What is the SMILES notation for N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride?
The canonical SMILES for N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride is Cc1cc(NC(=O)c2cccc(CN3CCCC3)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-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride?
The InChIKey is PRKJXODUWVUQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O2.ClH/c1-19(2)18-34-25-10-9-24(28)15-23(25)17-32-20(3)13-26(30-32)29-27(33)22-8-6-7-21(14-22)16-31-11-4-5-12-31;/h6-10,13-15,19H,4-5,11-12,16-18H2,1-3H3,(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-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride?
N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride has a molecular weight of 517.50 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride is sourced from PubChem (CID 44568511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).