1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-naphthalen-1-ylmethyl]phenyl]ethanone

C34H34N4O — CID 159442038

IUPAC1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-naphthalen-1-ylmethyl]phenyl]ethanone
SMILESCc1cc(C(=O)Cc2cccc(C(NCC3CC3)c3cccc4ccccc34)c2)n(-c2cccc(CN)c2)n1
InChIInChI=1S/C34H34N4O/c1-23-17-32(38(37-23)29-12-5-8-26(19-29)21-35)33(39)20-25-7-4-11-28(18-25)34(36-22-24-15-16-24)31-14-6-10-27-9-2-3-13-30(27)31/h2-14,17-19,24,34,36H,15-16,20-22,35H2,1H3
InChIKeyJWBMJOXNRWAGOX-UHFFFAOYSA-N
MW514.67 g/mol
LogP6.31
Rot. Bonds10

About 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-naphthalen-1-ylmethyl]phenyl]ethanone

1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-naphthalen-1-ylmethyl]phenyl]ethanone (PubChem CID 159442038) has the molecular formula C34H34N4O and a molecular weight of 514.67 g/mol. Its IUPAC name is 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-naphthalen-1-ylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-naphthalen-1-ylmethyl]phenyl]ethanone
PubChem CID159442038
Molecular FormulaC34H34N4O
Molecular Weight514.67 g/mol
Exact Mass514.27
IUPAC Name1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-naphthalen-1-ylmethyl]phenyl]ethanone
SMILESCc1cc(C(=O)Cc2cccc(C(NCC3CC3)c3cccc4ccccc34)c2)n(-c2cccc(CN)c2)n1
InChIInChI=1S/C34H34N4O/c1-23-17-32(38(37-23)29-12-5-8-26(19-29)21-35)33(39)20-25-7-4-11-28(18-25)34(36-22-24-15-16-24)31-14-6-10-27-9-2-3-13-30(27)31/h2-14,17-19,24,34,36H,15-16,20-22,35H2,1H3
InChIKeyJWBMJOXNRWAGOX-UHFFFAOYSA-N
XLogP6.31
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(cyclopropylmethylamino)-naphthalen-1-ylmethyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone
CID 159442039
1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]phenyl]ethanone
CID 159012323
1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2,4-dichlorophenyl)methyl]phenyl]ethanone
CID 158166063
N-[4-[[3-[2-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-(cyclopropylmethylamino)methyl]phenyl]acetamide
CID 158093095
2-[3-[(4-chlorophenyl)-(cyclopropylmethylamino)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone
CID 157465490
N-[4-[(cyclopropylmethylamino)-[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]methyl]phenyl]acetamide
CID 158093096
2-[3-(aminomethyl)phenyl]-N-[3-[(10-chloroanthracen-9-yl)-(cyclopropylmethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681647
2-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone
CID 158048420
2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681410
2-[3-[(cyclopropylmethylamino)-(2,4-dichlorophenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone
CID 157405420
1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]ethanone
CID 157241269
tert-butyl N-[4-[(cyclopropylmethylamino)-[3-[2-[5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazol-3-yl]-2-oxoethyl]phenyl]methyl]phenyl]carbamate
CID 157122657

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-naphthalen-1-ylmethyl]phenyl]ethanone?
The IUPAC name of 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-naphthalen-1-ylmethyl]phenyl]ethanone (CID 159442038) is 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-naphthalen-1-ylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-naphthalen-1-ylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-naphthalen-1-ylmethyl]phenyl]ethanone is Cc1cc(C(=O)Cc2cccc(C(NCC3CC3)c3cccc4ccccc34)c2)n(-c2cccc(CN)c2)n1.
What is the InChIKey of 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-naphthalen-1-ylmethyl]phenyl]ethanone?
The InChIKey is JWBMJOXNRWAGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O/c1-23-17-32(38(37-23)29-12-5-8-26(19-29)21-35)33(39)20-25-7-4-11-28(18-25)34(36-22-24-15-16-24)31-14-6-10-27-9-2-3-13-30(27)31/h2-14,17-19,24,34,36H,15-16,20-22,35H2,1H3.
What are the key properties of 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-naphthalen-1-ylmethyl]phenyl]ethanone?
1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-naphthalen-1-ylmethyl]phenyl]ethanone has a molecular weight of 514.67 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-naphthalen-1-ylmethyl]phenyl]ethanone is sourced from PubChem (CID 159442038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).