5-amino-1-[[2-(prop-2-enoylamino)phenyl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide;ethane

C26H31N5O2 — CID 144997838

IUPAC5-amino-1-[[2-(prop-2-enoylamino)phenyl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide;ethane
SMILESC=CC(=O)Nc1ccccc1Cn1nc(C2CCc3ccccc3C2)c(C(N)=O)c1N.CC
InChIInChI=1S/C24H25N5O2.C2H6/c1-2-20(30)27-19-10-6-5-9-18(19)14-29-23(25)21(24(26)31)22(28-29)17-12-11-15-7-3-4-8-16(15)13-17;1-2/h2-10,17H,1,11-14,25H2,(H2,26,31)(H,27,30);1-2H3
InChIKeyWKGJYJQSCCTOAU-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.04
Rot. Bonds6

About 5-amino-1-[[2-(prop-2-enoylamino)phenyl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide;ethane

5-amino-1-[[2-(prop-2-enoylamino)phenyl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide;ethane (PubChem CID 144997838) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 5-amino-1-[[2-(prop-2-enoylamino)phenyl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide;ethane.

Molecular Properties

Compound Name5-amino-1-[[2-(prop-2-enoylamino)phenyl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide;ethane
PubChem CID144997838
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name5-amino-1-[[2-(prop-2-enoylamino)phenyl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide;ethane
SMILESC=CC(=O)Nc1ccccc1Cn1nc(C2CCc3ccccc3C2)c(C(N)=O)c1N.CC
InChIInChI=1S/C24H25N5O2.C2H6/c1-2-20(30)27-19-10-6-5-9-18(19)14-29-23(25)21(24(26)31)22(28-29)17-12-11-15-7-3-4-8-16(15)13-17;1-2/h2-10,17H,1,11-14,25H2,(H2,26,31)(H,27,30);1-2H3
InChIKeyWKGJYJQSCCTOAU-UHFFFAOYSA-N
XLogP4.04
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-amino-1-[(2R)-2-amino-3-cyclopropylpropyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide
CID 118669450
5-amino-1-[[1-(aminomethyl)cyclopropyl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide
CID 118669690
5-amino-1-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide
CID 118669468
5-amino-1-[[(2S)-4,4-difluoro-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide
CID 118669589
5-amino-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)pyrazole-4-carboxamide
CID 118669492
5-amino-1-(morpholin-2-ylmethyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide
CID 175017160
1-[(2S)-2-[[4-acetyl-5-methyl-3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]prop-2-en-1-one
CID 118669595
5-amino-3-(5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one
CID 144997737
5-amino-3-(8-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpyrazole-4-carboxamide
CID 144997723
N-[2-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
CID 139018823
N-[2-[2-[(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420107
N-(2-aminophenyl)prop-2-enamide;ethane;molecular hydrogen
CID 145298068

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[[2-(prop-2-enoylamino)phenyl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide;ethane?
The IUPAC name of 5-amino-1-[[2-(prop-2-enoylamino)phenyl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide;ethane (CID 144997838) is 5-amino-1-[[2-(prop-2-enoylamino)phenyl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide;ethane.
What is the SMILES notation for 5-amino-1-[[2-(prop-2-enoylamino)phenyl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide;ethane?
The canonical SMILES for 5-amino-1-[[2-(prop-2-enoylamino)phenyl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide;ethane is C=CC(=O)Nc1ccccc1Cn1nc(C2CCc3ccccc3C2)c(C(N)=O)c1N.CC.
What is the InChIKey of 5-amino-1-[[2-(prop-2-enoylamino)phenyl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide;ethane?
The InChIKey is WKGJYJQSCCTOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2.C2H6/c1-2-20(30)27-19-10-6-5-9-18(19)14-29-23(25)21(24(26)31)22(28-29)17-12-11-15-7-3-4-8-16(15)13-17;1-2/h2-10,17H,1,11-14,25H2,(H2,26,31)(H,27,30);1-2H3.
What are the key properties of 5-amino-1-[[2-(prop-2-enoylamino)phenyl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide;ethane?
5-amino-1-[[2-(prop-2-enoylamino)phenyl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide;ethane has a molecular weight of 445.57 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[[2-(prop-2-enoylamino)phenyl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide;ethane is sourced from PubChem (CID 144997838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).