[4-[5-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]furan-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate

C18H17N6O6P — CID 122638673

IUPAC[4-[5-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]furan-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate
SMILESCn1cc(NC(=O)c2ccc(-c3cnn(COP(=O)(O)O)c3)o2)c(-c2ccccn2)n1
InChIInChI=1S/C18H17N6O6P/c1-23-10-14(17(22-23)13-4-2-3-7-19-13)21-18(25)16-6-5-15(30-16)12-8-20-24(9-12)11-29-31(26,27)28/h2-10H,11H2,1H3,(H,21,25)(H2,26,27,28)
InChIKeyVIYMNBMIHQZYHH-UHFFFAOYSA-N
MW444.34 g/mol
LogP2.26
Rot. Bonds7

About [4-[5-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]furan-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate

[4-[5-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]furan-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate (PubChem CID 122638673) has the molecular formula C18H17N6O6P and a molecular weight of 444.34 g/mol. Its IUPAC name is [4-[5-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]furan-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[4-[5-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]furan-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate
PubChem CID122638673
Molecular FormulaC18H17N6O6P
Molecular Weight444.34 g/mol
Exact Mass444.09
IUPAC Name[4-[5-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]furan-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate
SMILESCn1cc(NC(=O)c2ccc(-c3cnn(COP(=O)(O)O)c3)o2)c(-c2ccccn2)n1
InChIInChI=1S/C18H17N6O6P/c1-23-10-14(17(22-23)13-4-2-3-7-19-13)21-18(25)16-6-5-15(30-16)12-8-20-24(9-12)11-29-31(26,27)28/h2-10H,11H2,1H3,(H,21,25)(H2,26,27,28)
InChIKeyVIYMNBMIHQZYHH-UHFFFAOYSA-N
XLogP2.26
TPSA157.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.34
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tris[[4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl] phosphate
CID 122638556
methyl [4-[5-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]furan-2-yl]pyrazol-1-yl] hydrogen phosphate
CID 172843695
tert-butyl [4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl hydrogen phosphate
CID 122644464
ditert-butyl [4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl phosphate
CID 122644455
tris[[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate
CID 122638481
disodium;[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl phosphate
CID 140749503
[4-[5-[[1-(3-ethoxycyclobutyl)-3-[5-[1-[2-[4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]ethoxy]ethyl]-2-pyridinyl]pyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate
CID 134544220
[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methylphosphonous acid
CID 145176662
N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)-2-[1-[(2-oxo-1,3-dioxol-4-yl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 122650249
2-(1-hydroxypyrazol-4-yl)-N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 122641867
tert-butyl 3-[4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]azetidine-1-carboxylate;formic acid;bis(N-[1-(3-methoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide);5-(1-methylpyrazol-4-yl)-N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)furan-2-carboxamide
CID 158413605
formic acid;bis(N-[1-[2-(2-methoxyethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(5-methyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);N-[1-[2-(2-methoxyethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;bis([4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl hydrogen phosphate)
CID 158241921

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]furan-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate?
The IUPAC name of [4-[5-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]furan-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate (CID 122638673) is [4-[5-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]furan-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [4-[5-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]furan-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate?
The canonical SMILES for [4-[5-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]furan-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate is Cn1cc(NC(=O)c2ccc(-c3cnn(COP(=O)(O)O)c3)o2)c(-c2ccccn2)n1.
What is the InChIKey of [4-[5-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]furan-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate?
The InChIKey is VIYMNBMIHQZYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N6O6P/c1-23-10-14(17(22-23)13-4-2-3-7-19-13)21-18(25)16-6-5-15(30-16)12-8-20-24(9-12)11-29-31(26,27)28/h2-10H,11H2,1H3,(H,21,25)(H2,26,27,28).
What are the key properties of [4-[5-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]furan-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate?
[4-[5-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]furan-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate has a molecular weight of 444.34 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]furan-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 122638673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).