1-(4-methyl-3-oxo-1-trityl-2H-pyrazolo[4,3-c]pyridin-6-yl)-3-[(1R)-1-phenylethyl]urea

C35H31N5O2 — CID 118272012

IUPAC1-(4-methyl-3-oxo-1-trityl-2H-pyrazolo[4,3-c]pyridin-6-yl)-3-[(1R)-1-phenylethyl]urea
SMILESCc1nc(NC(=O)N[C@H](C)c2ccccc2)cc2c1c(=O)[nH]n2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H31N5O2/c1-24(26-15-7-3-8-16-26)37-34(42)38-31-23-30-32(25(2)36-31)33(41)39-40(30)35(27-17-9-4-10-18-27,28-19-11-5-12-20-28)29-21-13-6-14-22-29/h3-24H,1-2H3,(H,39,41)(H2,36,37,38,42)/t24-/m1/s1
InChIKeyFYAFGBQOCLOIJF-XMMPIXPASA-N
MW553.67 g/mol
LogP6.76
Rot. Bonds7

About 1-(4-methyl-3-oxo-1-trityl-2H-pyrazolo[4,3-c]pyridin-6-yl)-3-[(1R)-1-phenylethyl]urea

1-(4-methyl-3-oxo-1-trityl-2H-pyrazolo[4,3-c]pyridin-6-yl)-3-[(1R)-1-phenylethyl]urea (PubChem CID 118272012) has the molecular formula C35H31N5O2 and a molecular weight of 553.67 g/mol. Its IUPAC name is 1-(4-methyl-3-oxo-1-trityl-2H-pyrazolo[4,3-c]pyridin-6-yl)-3-[(1R)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-(4-methyl-3-oxo-1-trityl-2H-pyrazolo[4,3-c]pyridin-6-yl)-3-[(1R)-1-phenylethyl]urea
PubChem CID118272012
Molecular FormulaC35H31N5O2
Molecular Weight553.67 g/mol
Exact Mass553.25
IUPAC Name1-(4-methyl-3-oxo-1-trityl-2H-pyrazolo[4,3-c]pyridin-6-yl)-3-[(1R)-1-phenylethyl]urea
SMILESCc1nc(NC(=O)N[C@H](C)c2ccccc2)cc2c1c(=O)[nH]n2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H31N5O2/c1-24(26-15-7-3-8-16-26)37-34(42)38-31-23-30-32(25(2)36-31)33(41)39-40(30)35(27-17-9-4-10-18-27,28-19-11-5-12-20-28)29-21-13-6-14-22-29/h3-24H,1-2H3,(H,39,41)(H2,36,37,38,42)/t24-/m1/s1
InChIKeyFYAFGBQOCLOIJF-XMMPIXPASA-N
XLogP6.76
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.67
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-[3,4-bis(hydroxymethyl)-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
CID 118168992
1-(7-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl)-3-[(1R)-1-phenylethyl]urea
CID 145106159
1-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
CID 118271830
1-(2-methylphenyl)-3-(1-phenylethyl)urea
CID 19165597
1-(1-phenylethyl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 75181326
1-[1-(6-methylpyridazin-3-yl)pyrazolo[3,4-c]pyridin-5-yl]-3-(1-phenylethyl)urea
CID 146216000
1-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea;1-[3-(ethylamino)-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 157271075
1-(1-phenylethyl)-3-[3-(pyridin-3-ylmethylamino)-1-tritylpyrazolo[4,3-c]pyridin-6-yl]urea
CID 118271502
1-(5-acetyl-2,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-10-yl)-3-(1-phenylethyl)urea
CID 123521332
6-[4,6-dimethyl-5-[[(1S)-1-phenylethyl]carbamoyl]-2-pyridinyl]-2,4-dimethyl-N-[(1S)-1-phenylethyl]pyridine-3-carboxamide
CID 11983110
N-[1-(3-propan-2-ylphenyl)ethyl]-3-pyridin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxamide
CID 154616368
1-[3-(ethylamino)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
CID 123166578

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-oxo-1-trityl-2H-pyrazolo[4,3-c]pyridin-6-yl)-3-[(1R)-1-phenylethyl]urea?
The IUPAC name of 1-(4-methyl-3-oxo-1-trityl-2H-pyrazolo[4,3-c]pyridin-6-yl)-3-[(1R)-1-phenylethyl]urea (CID 118272012) is 1-(4-methyl-3-oxo-1-trityl-2H-pyrazolo[4,3-c]pyridin-6-yl)-3-[(1R)-1-phenylethyl]urea.
What is the SMILES notation for 1-(4-methyl-3-oxo-1-trityl-2H-pyrazolo[4,3-c]pyridin-6-yl)-3-[(1R)-1-phenylethyl]urea?
The canonical SMILES for 1-(4-methyl-3-oxo-1-trityl-2H-pyrazolo[4,3-c]pyridin-6-yl)-3-[(1R)-1-phenylethyl]urea is Cc1nc(NC(=O)N[C@H](C)c2ccccc2)cc2c1c(=O)[nH]n2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(4-methyl-3-oxo-1-trityl-2H-pyrazolo[4,3-c]pyridin-6-yl)-3-[(1R)-1-phenylethyl]urea?
The InChIKey is FYAFGBQOCLOIJF-XMMPIXPASA-N. The full InChI is InChI=1S/C35H31N5O2/c1-24(26-15-7-3-8-16-26)37-34(42)38-31-23-30-32(25(2)36-31)33(41)39-40(30)35(27-17-9-4-10-18-27,28-19-11-5-12-20-28)29-21-13-6-14-22-29/h3-24H,1-2H3,(H,39,41)(H2,36,37,38,42)/t24-/m1/s1.
What are the key properties of 1-(4-methyl-3-oxo-1-trityl-2H-pyrazolo[4,3-c]pyridin-6-yl)-3-[(1R)-1-phenylethyl]urea?
1-(4-methyl-3-oxo-1-trityl-2H-pyrazolo[4,3-c]pyridin-6-yl)-3-[(1R)-1-phenylethyl]urea has a molecular weight of 553.67 g/mol, XLogP of 6.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-oxo-1-trityl-2H-pyrazolo[4,3-c]pyridin-6-yl)-3-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 118272012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).