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

C28H36Cl2N4O2 — CID 44568755

IUPAC1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)Nc2ccc(CN3CCCCC3)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIInChI=1S/C28H35ClN4O2.ClH/c1-20(2)19-35-27-12-9-24(29)16-23(27)18-33-21(3)15-26(31-33)28(34)30-25-10-7-22(8-11-25)17-32-13-5-4-6-14-32;/h7-12,15-16,20H,4-6,13-14,17-19H2,1-3H3,(H,30,34);1H
InChIKeyKAGDRLBZNIRMHY-UHFFFAOYSA-N
MW531.53 g/mol
LogP6.59
Rot. Bonds9

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

1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride (PubChem CID 44568755) has the molecular formula C28H36Cl2N4O2 and a molecular weight of 531.53 g/mol. Its IUPAC name is 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride
PubChem CID44568755
Molecular FormulaC28H36Cl2N4O2
Molecular Weight531.53 g/mol
Exact Mass530.22
IUPAC Name1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)Nc2ccc(CN3CCCCC3)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIInChI=1S/C28H35ClN4O2.ClH/c1-20(2)19-35-27-12-9-24(29)16-23(27)18-33-21(3)15-26(31-33)28(34)30-25-10-7-22(8-11-25)17-32-13-5-4-6-14-32;/h7-12,15-16,20H,4-6,13-14,17-19H2,1-3H3,(H,30,34);1H
InChIKeyKAGDRLBZNIRMHY-UHFFFAOYSA-N
XLogP6.59
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.53
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride?
The IUPAC name of 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride (CID 44568755) is 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride?
The canonical SMILES for 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride is Cc1cc(C(=O)Nc2ccc(CN3CCCCC3)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl.
What is the InChIKey of 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride?
The InChIKey is KAGDRLBZNIRMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O2.ClH/c1-20(2)19-35-27-12-9-24(29)16-23(27)18-33-21(3)15-26(31-33)28(34)30-25-10-7-22(8-11-25)17-32-13-5-4-6-14-32;/h7-12,15-16,20H,4-6,13-14,17-19H2,1-3H3,(H,30,34);1H.
What are the key properties of 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride?
1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride has a molecular weight of 531.53 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 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]-5-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 44568755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).