1-[2-(dimethylamino)ethyl]-3-(7-methanimidoyl-3-oxo-2-phenyl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea

C18H21N7O2 — CID 123499898

IUPAC1-[2-(dimethylamino)ethyl]-3-(7-methanimidoyl-3-oxo-2-phenyl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea
SMILES[H]/N=C/c1c(NC(=O)NCCN(C)C)ncc2c(=O)n(-c3ccccc3)[nH]c12
InChIInChI=1S/C18H21N7O2/c1-24(2)9-8-20-18(27)22-16-13(10-19)15-14(11-21-16)17(26)25(23-15)12-6-4-3-5-7-12/h3-7,10-11,19,23H,8-9H2,1-2H3,(H2,20,21,22,27)/b19-10+
InChIKeyOFGVYQQKQZGMEZ-VXLYETTFSA-N
MW367.41 g/mol
LogP1.39
Rot. Bonds6

About 1-[2-(dimethylamino)ethyl]-3-(7-methanimidoyl-3-oxo-2-phenyl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea

1-[2-(dimethylamino)ethyl]-3-(7-methanimidoyl-3-oxo-2-phenyl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea (PubChem CID 123499898) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-(7-methanimidoyl-3-oxo-2-phenyl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-(7-methanimidoyl-3-oxo-2-phenyl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea
PubChem CID123499898
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name1-[2-(dimethylamino)ethyl]-3-(7-methanimidoyl-3-oxo-2-phenyl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea
SMILES[H]/N=C/c1c(NC(=O)NCCN(C)C)ncc2c(=O)n(-c3ccccc3)[nH]c12
InChIInChI=1S/C18H21N7O2/c1-24(2)9-8-20-18(27)22-16-13(10-19)15-14(11-21-16)17(26)25(23-15)12-6-4-3-5-7-12/h3-7,10-11,19,23H,8-9H2,1-2H3,(H2,20,21,22,27)/b19-10+
InChIKeyOFGVYQQKQZGMEZ-VXLYETTFSA-N
XLogP1.39
TPSA118.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-(ethylcarbamoylamino)-~{N}-(3-methylphenyl)-4-[(3-methylphenyl)amino]pyridine-3-carboxamide
CID 71623038
N-methyl-N-[(3S)-1-[6-(2-methylbutan-2-ylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide
CID 146637370
6-(ethylcarbamoylamino)-4-pyrazol-1-yl-~{N}-pyridin-3-yl-pyridine-3-carboxamide
CID 138454245
N-[(1,1-Dimethyl-propylcarbamoyl)-methyl]-N-(4-fluoro-phenyl)-6-pyrrolidin-1-yl-nicotinamide
CID 3207265
N-{5-[(3-methylbutyl)carbamoyl]pyridin-2-yl}-1,3-dihydro-2H-isoindole-2-carboxamide
CID 57509986
US10407409, Example R1
CID 59280161
4-anilino-6-(ethylcarbamoylamino)-N-phenylpyridine-3-carboxamide
CID 71620851
N-(6-acetamido-3-pyridinyl)-4-anilino-6-(ethylcarbamoylamino)pyridine-3-carboxamide
CID 71621002
6-(3-ethylureido)-N-phenyl-4-(pyridin-3-ylamino)nicotinamide
CID 71621158
4-anilino-6-(ethylcarbamoylamino)-N-pyridin-3-ylpyridine-3-carboxamide
CID 89650848
4-anilino-6-(ethylcarbamoylamino)-N-(3-methylphenyl)pyridine-3-carboxamide
CID 89651162
N-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]benzamide
CID 76902766

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(7-methanimidoyl-3-oxo-2-phenyl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(7-methanimidoyl-3-oxo-2-phenyl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea (CID 123499898) is 1-[2-(dimethylamino)ethyl]-3-(7-methanimidoyl-3-oxo-2-phenyl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-(7-methanimidoyl-3-oxo-2-phenyl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-(7-methanimidoyl-3-oxo-2-phenyl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea is [H]/N=C/c1c(NC(=O)NCCN(C)C)ncc2c(=O)n(-c3ccccc3)[nH]c12.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-(7-methanimidoyl-3-oxo-2-phenyl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea?
The InChIKey is OFGVYQQKQZGMEZ-VXLYETTFSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-24(2)9-8-20-18(27)22-16-13(10-19)15-14(11-21-16)17(26)25(23-15)12-6-4-3-5-7-12/h3-7,10-11,19,23H,8-9H2,1-2H3,(H2,20,21,22,27)/b19-10+.
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-(7-methanimidoyl-3-oxo-2-phenyl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea?
1-[2-(dimethylamino)ethyl]-3-(7-methanimidoyl-3-oxo-2-phenyl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea has a molecular weight of 367.41 g/mol, XLogP of 1.39, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-(7-methanimidoyl-3-oxo-2-phenyl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea is sourced from PubChem (CID 123499898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).