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

C27H34Cl2N4O2 — CID 44568596

IUPACN-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride
SMILESCc1cc(NC(=O)c2ccc(CN3CCCC3)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIInChI=1S/C27H33ClN4O2.ClH/c1-19(2)18-34-25-11-10-24(28)15-23(25)17-32-20(3)14-26(30-32)29-27(33)22-8-6-21(7-9-22)16-31-12-4-5-13-31;/h6-11,14-15,19H,4-5,12-13,16-18H2,1-3H3,(H,29,30,33);1H
InChIKeyVXXKSIPRKZARTA-UHFFFAOYSA-N
MW517.50 g/mol
LogP6.20
Rot. Bonds9

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

N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride (PubChem CID 44568596) 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]-4-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride
PubChem CID44568596
Molecular FormulaC27H34Cl2N4O2
Molecular Weight517.50 g/mol
Exact Mass516.21
IUPAC NameN-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride
SMILESCc1cc(NC(=O)c2ccc(CN3CCCC3)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIInChI=1S/C27H33ClN4O2.ClH/c1-19(2)18-34-25-11-10-24(28)15-23(25)17-32-20(3)14-26(30-32)29-27(33)22-8-6-21(7-9-22)16-31-12-4-5-13-31;/h6-11,14-15,19H,4-5,12-13,16-18H2,1-3H3,(H,29,30,33);1H
InChIKeyVXXKSIPRKZARTA-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

CID 11962967
CID 11962967
CID 11962968
CID 11962968
CID 11962969
CID 11962969
CID 11962970
CID 11962970
CID 11963102
CID 11963102
CID 11963134
CID 11963134
CID 11963140
CID 11963140
CID 11963176
CID 11963176
CID 11963255
CID 11963255
CID 11963296
CID 11963296
CID 11963297
CID 11963297
CID 44448300
CID 44448300

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride?
The IUPAC name of N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride (CID 44568596) is N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride.
What is the SMILES notation for N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride?
The canonical SMILES for N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride is Cc1cc(NC(=O)c2ccc(CN3CCCC3)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl.
What is the InChIKey of N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride?
The InChIKey is VXXKSIPRKZARTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O2.ClH/c1-19(2)18-34-25-11-10-24(28)15-23(25)17-32-20(3)14-26(30-32)29-27(33)22-8-6-21(7-9-22)16-31-12-4-5-13-31;/h6-11,14-15,19H,4-5,12-13,16-18H2,1-3H3,(H,29,30,33);1H.
What are the key properties of N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride?
N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(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]-4-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride is sourced from PubChem (CID 44568596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).