1-[3-[benzyl-[4-(2-methyl-3,4-dihydropyrazol-4-yl)cyclohexa-1,5-dien-1-yl]amino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C29H36N6O2 — CID 139398382

IUPAC1-[3-[benzyl-[4-(2-methyl-3,4-dihydropyrazol-4-yl)cyclohexa-1,5-dien-1-yl]amino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(N(Cc3ccccc3)C3=CCC(C4C=NN(C)C4)C=C3)nn2[C@H]2CCOC2)C1
InChIInChI=1S/C29H36N6O2/c1-21(36)33-14-12-28-27(19-33)29(31-35(28)26-13-15-37-20-26)34(17-22-6-4-3-5-7-22)25-10-8-23(9-11-25)24-16-30-32(2)18-24/h3-8,10-11,16,23-24,26H,9,12-15,17-20H2,1-2H3/t23?,24?,26-/m0/s1
InChIKeyATWYDVOACDWKOE-RSMFLLDRSA-N
MW500.65 g/mol
LogP3.76
Rot. Bonds6

About 1-[3-[benzyl-[4-(2-methyl-3,4-dihydropyrazol-4-yl)cyclohexa-1,5-dien-1-yl]amino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[benzyl-[4-(2-methyl-3,4-dihydropyrazol-4-yl)cyclohexa-1,5-dien-1-yl]amino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 139398382) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 1-[3-[benzyl-[4-(2-methyl-3,4-dihydropyrazol-4-yl)cyclohexa-1,5-dien-1-yl]amino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[benzyl-[4-(2-methyl-3,4-dihydropyrazol-4-yl)cyclohexa-1,5-dien-1-yl]amino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID139398382
Molecular FormulaC29H36N6O2
Molecular Weight500.65 g/mol
Exact Mass500.29
IUPAC Name1-[3-[benzyl-[4-(2-methyl-3,4-dihydropyrazol-4-yl)cyclohexa-1,5-dien-1-yl]amino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(N(Cc3ccccc3)C3=CCC(C4C=NN(C)C4)C=C3)nn2[C@H]2CCOC2)C1
InChIInChI=1S/C29H36N6O2/c1-21(36)33-14-12-28-27(19-33)29(31-35(28)26-13-15-37-20-26)34(17-22-6-4-3-5-7-22)25-10-8-23(9-11-25)24-16-30-32(2)18-24/h3-8,10-11,16,23-24,26H,9,12-15,17-20H2,1-2H3/t23?,24?,26-/m0/s1
InChIKeyATWYDVOACDWKOE-RSMFLLDRSA-N
XLogP3.76
TPSA66.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[3-[benzyl-[4-(2-methyl-3,4-dihydropyrazol-4-yl)cyclohexa-1,5-dien-1-yl]amino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl-[4-(2-methyl-3,4-dihydropyrazol-4-yl)cyclohexa-1,5-dien-1-yl]amino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[benzyl-[4-(2-methyl-3,4-dihydropyrazol-4-yl)cyclohexa-1,5-dien-1-yl]amino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 139398382) is 1-[3-[benzyl-[4-(2-methyl-3,4-dihydropyrazol-4-yl)cyclohexa-1,5-dien-1-yl]amino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[benzyl-[4-(2-methyl-3,4-dihydropyrazol-4-yl)cyclohexa-1,5-dien-1-yl]amino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[benzyl-[4-(2-methyl-3,4-dihydropyrazol-4-yl)cyclohexa-1,5-dien-1-yl]amino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(N(Cc3ccccc3)C3=CCC(C4C=NN(C)C4)C=C3)nn2[C@H]2CCOC2)C1.
What is the InChIKey of 1-[3-[benzyl-[4-(2-methyl-3,4-dihydropyrazol-4-yl)cyclohexa-1,5-dien-1-yl]amino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is ATWYDVOACDWKOE-RSMFLLDRSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-21(36)33-14-12-28-27(19-33)29(31-35(28)26-13-15-37-20-26)34(17-22-6-4-3-5-7-22)25-10-8-23(9-11-25)24-16-30-32(2)18-24/h3-8,10-11,16,23-24,26H,9,12-15,17-20H2,1-2H3/t23?,24?,26-/m0/s1.
What are the key properties of 1-[3-[benzyl-[4-(2-methyl-3,4-dihydropyrazol-4-yl)cyclohexa-1,5-dien-1-yl]amino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[benzyl-[4-(2-methyl-3,4-dihydropyrazol-4-yl)cyclohexa-1,5-dien-1-yl]amino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 500.65 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl-[4-(2-methyl-3,4-dihydropyrazol-4-yl)cyclohexa-1,5-dien-1-yl]amino]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 139398382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).