2-[3-(aminomethyl)phenyl]-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methylpyrazole-3-carboxamide

C23H27N5O3 — CID 18549536

IUPAC2-[3-(aminomethyl)phenyl]-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methylpyrazole-3-carboxamide
SMILESCOc1cc(N2CCOCC2)ccc1NC(=O)c1cc(C)nn1-c1cccc(CN)c1
InChIInChI=1S/C23H27N5O3/c1-16-12-21(28(26-16)19-5-3-4-17(13-19)15-24)23(29)25-20-7-6-18(14-22(20)30-2)27-8-10-31-11-9-27/h3-7,12-14H,8-11,15,24H2,1-2H3,(H,25,29)
InChIKeyLFBZZAYXPLAUGT-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.74
Rot. Bonds6

About 2-[3-(aminomethyl)phenyl]-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methylpyrazole-3-carboxamide

2-[3-(aminomethyl)phenyl]-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methylpyrazole-3-carboxamide (PubChem CID 18549536) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[3-(aminomethyl)phenyl]-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)phenyl]-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methylpyrazole-3-carboxamide
PubChem CID18549536
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name2-[3-(aminomethyl)phenyl]-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methylpyrazole-3-carboxamide
SMILESCOc1cc(N2CCOCC2)ccc1NC(=O)c1cc(C)nn1-c1cccc(CN)c1
InChIInChI=1S/C23H27N5O3/c1-16-12-21(28(26-16)19-5-3-4-17(13-19)15-24)23(29)25-20-7-6-18(14-22(20)30-2)27-8-10-31-11-9-27/h3-7,12-14H,8-11,15,24H2,1-2H3,(H,25,29)
InChIKeyLFBZZAYXPLAUGT-UHFFFAOYSA-N
XLogP2.74
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)phenyl]-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methylpyrazole-3-carboxamide?
The IUPAC name of 2-[3-(aminomethyl)phenyl]-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methylpyrazole-3-carboxamide (CID 18549536) is 2-[3-(aminomethyl)phenyl]-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 2-[3-(aminomethyl)phenyl]-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 2-[3-(aminomethyl)phenyl]-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methylpyrazole-3-carboxamide is COc1cc(N2CCOCC2)ccc1NC(=O)c1cc(C)nn1-c1cccc(CN)c1.
What is the InChIKey of 2-[3-(aminomethyl)phenyl]-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methylpyrazole-3-carboxamide?
The InChIKey is LFBZZAYXPLAUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-16-12-21(28(26-16)19-5-3-4-17(13-19)15-24)23(29)25-20-7-6-18(14-22(20)30-2)27-8-10-31-11-9-27/h3-7,12-14H,8-11,15,24H2,1-2H3,(H,25,29).
What are the key properties of 2-[3-(aminomethyl)phenyl]-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methylpyrazole-3-carboxamide?
2-[3-(aminomethyl)phenyl]-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methylpyrazole-3-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)phenyl]-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 18549536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).