[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methylphosphonous acid

C17H16N7O3PS — CID 145176662

IUPAC[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methylphosphonous acid
SMILESCn1cc(NC(=O)c2csc(-c3cnn(CP(O)O)c3)n2)c(-c2ccccn2)n1
InChIInChI=1S/C17H16N7O3PS/c1-23-8-13(15(22-23)12-4-2-3-5-18-12)20-16(25)14-9-29-17(21-14)11-6-19-24(7-11)10-28(26)27/h2-9,26-27H,10H2,1H3,(H,20,25)
InChIKeyYXQKSSAUGFVYDA-UHFFFAOYSA-N
MW429.40 g/mol
LogP2.31
Rot. Bonds6

About [4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methylphosphonous acid

[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methylphosphonous acid (PubChem CID 145176662) has the molecular formula C17H16N7O3PS and a molecular weight of 429.40 g/mol. Its IUPAC name is [4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methylphosphonous acid.

Molecular Properties

Compound Name[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methylphosphonous acid
PubChem CID145176662
Molecular FormulaC17H16N7O3PS
Molecular Weight429.40 g/mol
Exact Mass429.08
IUPAC Name[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methylphosphonous acid
SMILESCn1cc(NC(=O)c2csc(-c3cnn(CP(O)O)c3)n2)c(-c2ccccn2)n1
InChIInChI=1S/C17H16N7O3PS/c1-23-8-13(15(22-23)12-4-2-3-5-18-12)20-16(25)14-9-29-17(21-14)11-6-19-24(7-11)10-28(26)27/h2-9,26-27H,10H2,1H3,(H,20,25)
InChIKeyYXQKSSAUGFVYDA-UHFFFAOYSA-N
XLogP2.31
TPSA130.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 52.31
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

tris[[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl] phosphate
CID 122638481
2-(1-hydroxypyrazol-4-yl)-N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 122641867
disodium;[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl phosphate
CID 140749503
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
N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 166221168
[3-methyl-1-[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]-1-oxobutan-2-yl]carbamic acid
CID 122638604
N-[1-(2-hydroxypropyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 122644485
N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 122638562
N-[1-[2-(diethylamino)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 122638677
N-(1-benzyl-3-pyridin-2-ylpyrazol-4-yl)-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 122638750
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
6-bromo-N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)pyridine-2-carboxamide
CID 134450198

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methylphosphonous acid?
The IUPAC name of [4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methylphosphonous acid (CID 145176662) is [4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methylphosphonous acid.
What is the SMILES notation for [4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methylphosphonous acid?
The canonical SMILES for [4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methylphosphonous acid is Cn1cc(NC(=O)c2csc(-c3cnn(CP(O)O)c3)n2)c(-c2ccccn2)n1.
What is the InChIKey of [4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methylphosphonous acid?
The InChIKey is YXQKSSAUGFVYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N7O3PS/c1-23-8-13(15(22-23)12-4-2-3-5-18-12)20-16(25)14-9-29-17(21-14)11-6-19-24(7-11)10-28(26)27/h2-9,26-27H,10H2,1H3,(H,20,25).
What are the key properties of [4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methylphosphonous acid?
[4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methylphosphonous acid has a molecular weight of 429.40 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(1-methyl-3-pyridin-2-ylpyrazol-4-yl)carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methylphosphonous acid is sourced from PubChem (CID 145176662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).