2-[1-[7-methoxy-4-oxo-3-(1H-pyrazole-5-carbonyl)pyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid

C19H23N6O5P — CID 176918275

IUPAC2-[1-[7-methoxy-4-oxo-3-(1H-pyrazole-5-carbonyl)pyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid
SMILESCOc1cc2cnn(C(=O)c3ccn[nH]3)c(=O)c2c(N2CCC(CCP(O)O)CC2)n1
InChIInChI=1S/C19H23N6O5P/c1-30-15-10-13-11-21-25(18(26)14-2-6-20-23-14)19(27)16(13)17(22-15)24-7-3-12(4-8-24)5-9-31(28)29/h2,6,10-12,28-29H,3-5,7-9H2,1H3,(H,20,23)
InChIKeyWSHBGWSPRZWZRF-UHFFFAOYSA-N
MW446.40 g/mol
LogP1.11
Rot. Bonds6

About 2-[1-[7-methoxy-4-oxo-3-(1H-pyrazole-5-carbonyl)pyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid

2-[1-[7-methoxy-4-oxo-3-(1H-pyrazole-5-carbonyl)pyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid (PubChem CID 176918275) has the molecular formula C19H23N6O5P and a molecular weight of 446.40 g/mol. Its IUPAC name is 2-[1-[7-methoxy-4-oxo-3-(1H-pyrazole-5-carbonyl)pyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid.

Molecular Properties

Compound Name2-[1-[7-methoxy-4-oxo-3-(1H-pyrazole-5-carbonyl)pyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid
PubChem CID176918275
Molecular FormulaC19H23N6O5P
Molecular Weight446.40 g/mol
Exact Mass446.15
IUPAC Name2-[1-[7-methoxy-4-oxo-3-(1H-pyrazole-5-carbonyl)pyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid
SMILESCOc1cc2cnn(C(=O)c3ccn[nH]3)c(=O)c2c(N2CCC(CCP(O)O)CC2)n1
InChIInChI=1S/C19H23N6O5P/c1-30-15-10-13-11-21-25(18(26)14-2-6-20-23-14)19(27)16(13)17(22-15)24-7-3-12(4-8-24)5-9-31(28)29/h2,6,10-12,28-29H,3-5,7-9H2,1H3,(H,20,23)
InChIKeyWSHBGWSPRZWZRF-UHFFFAOYSA-N
XLogP1.11
TPSA146.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[7-methoxy-4-oxo-3-(1H-pyrrole-3-carbonyl)pyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid
CID 176918395
2-[1-[7-methoxy-3-(naphthalene-2-carbonyl)-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid
CID 176918511
2-[1-(7-methoxy-3-methylsulfonyl-4-oxopyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid
CID 176918550
2-[1-[3-[2-(furan-2-yl)acetyl]-7-methoxy-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid
CID 176918237
2-[1-[3-[(3,4-dihydroxyphenyl)methyl]-7-methoxy-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid
CID 176918305
5-[4-(2-aminoethyl)piperidin-1-yl]-7-methoxy-3H-pyrido[3,4-d]pyridazin-4-one
CID 176918498
2-[1-[7-methoxy-3-[2-(5-methylfuran-2-yl)acetyl]-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonic acid
CID 176918258
2-[1-[3-(fluoromethyl)-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid
CID 176918221
2-[1-[5-methoxy-3-[2-(5-methylfuran-2-yl)acetyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid
CID 176918517
2-[1-[5-methoxy-3-(2-methoxy-2-oxoethyl)-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid
CID 176918338
2-[1-(7-cyano-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid
CID 176918443
2-[1-[5-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid
CID 176918396

Frequently Asked Questions

What is the IUPAC name of 2-[1-[7-methoxy-4-oxo-3-(1H-pyrazole-5-carbonyl)pyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid?
The IUPAC name of 2-[1-[7-methoxy-4-oxo-3-(1H-pyrazole-5-carbonyl)pyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid (CID 176918275) is 2-[1-[7-methoxy-4-oxo-3-(1H-pyrazole-5-carbonyl)pyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid.
What is the SMILES notation for 2-[1-[7-methoxy-4-oxo-3-(1H-pyrazole-5-carbonyl)pyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid?
The canonical SMILES for 2-[1-[7-methoxy-4-oxo-3-(1H-pyrazole-5-carbonyl)pyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid is COc1cc2cnn(C(=O)c3ccn[nH]3)c(=O)c2c(N2CCC(CCP(O)O)CC2)n1.
What is the InChIKey of 2-[1-[7-methoxy-4-oxo-3-(1H-pyrazole-5-carbonyl)pyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid?
The InChIKey is WSHBGWSPRZWZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N6O5P/c1-30-15-10-13-11-21-25(18(26)14-2-6-20-23-14)19(27)16(13)17(22-15)24-7-3-12(4-8-24)5-9-31(28)29/h2,6,10-12,28-29H,3-5,7-9H2,1H3,(H,20,23).
What are the key properties of 2-[1-[7-methoxy-4-oxo-3-(1H-pyrazole-5-carbonyl)pyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid?
2-[1-[7-methoxy-4-oxo-3-(1H-pyrazole-5-carbonyl)pyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid has a molecular weight of 446.40 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[7-methoxy-4-oxo-3-(1H-pyrazole-5-carbonyl)pyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid is sourced from PubChem (CID 176918275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).