N-[2-chloro-5-[(1-phenylethylamino)methyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide

C21H23ClN4O — CID 68895617

IUPACN-[2-chloro-5-[(1-phenylethylamino)methyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cc(CNC(C)c3ccccc3)ccc2Cl)n(C)n1
InChIInChI=1S/C21H23ClN4O/c1-14-11-20(26(3)25-14)21(27)24-19-12-16(9-10-18(19)22)13-23-15(2)17-7-5-4-6-8-17/h4-12,15,23H,13H2,1-3H3,(H,24,27)
InChIKeyCIIWQDQMSLOKDL-UHFFFAOYSA-N
MW382.90 g/mol
LogP4.49
Rot. Bonds6

About N-[2-chloro-5-[(1-phenylethylamino)methyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide

N-[2-chloro-5-[(1-phenylethylamino)methyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 68895617) has the molecular formula C21H23ClN4O and a molecular weight of 382.90 g/mol. Its IUPAC name is N-[2-chloro-5-[(1-phenylethylamino)methyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-[(1-phenylethylamino)methyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide
PubChem CID68895617
Molecular FormulaC21H23ClN4O
Molecular Weight382.90 g/mol
Exact Mass382.16
IUPAC NameN-[2-chloro-5-[(1-phenylethylamino)methyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cc(CNC(C)c3ccccc3)ccc2Cl)n(C)n1
InChIInChI=1S/C21H23ClN4O/c1-14-11-20(26(3)25-14)21(27)24-19-12-16(9-10-18(19)22)13-23-15(2)17-7-5-4-6-8-17/h4-12,15,23H,13H2,1-3H3,(H,24,27)
InChIKeyCIIWQDQMSLOKDL-UHFFFAOYSA-N
XLogP4.49
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[(1-phenylethylamino)methyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[2-chloro-5-[(1-phenylethylamino)methyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide (CID 68895617) is N-[2-chloro-5-[(1-phenylethylamino)methyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-chloro-5-[(1-phenylethylamino)methyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-chloro-5-[(1-phenylethylamino)methyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2cc(CNC(C)c3ccccc3)ccc2Cl)n(C)n1.
What is the InChIKey of N-[2-chloro-5-[(1-phenylethylamino)methyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is CIIWQDQMSLOKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O/c1-14-11-20(26(3)25-14)21(27)24-19-12-16(9-10-18(19)22)13-23-15(2)17-7-5-4-6-8-17/h4-12,15,23H,13H2,1-3H3,(H,24,27).
What are the key properties of N-[2-chloro-5-[(1-phenylethylamino)methyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide?
N-[2-chloro-5-[(1-phenylethylamino)methyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 382.90 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[(1-phenylethylamino)methyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 68895617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).