3-(chloroamino)-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride

C19H14Cl3FN6O2S — CID 160950216

IUPAC3-(chloroamino)-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride
SMILESCn1nc2c(C(=O)NCc3ccc(F)c(Cl)c3)ncnc2c1NCl.O=C(Cl)c1ccsc1
InChIInChI=1S/C14H11Cl2FN6O.C5H3ClOS/c1-23-13(21-16)11-10(22-23)12(20-6-19-11)14(24)18-5-7-2-3-9(17)8(15)4-7;6-5(7)4-1-2-8-3-4/h2-4,6,21H,5H2,1H3,(H,18,24);1-3H
InChIKeySVQSUZRBNDEQNM-UHFFFAOYSA-N
MW515.79 g/mol
LogP4.78
Rot. Bonds5

About 3-(chloroamino)-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride

3-(chloroamino)-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride (PubChem CID 160950216) has the molecular formula C19H14Cl3FN6O2S and a molecular weight of 515.79 g/mol. Its IUPAC name is 3-(chloroamino)-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride.

Molecular Properties

Compound Name3-(chloroamino)-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride
PubChem CID160950216
Molecular FormulaC19H14Cl3FN6O2S
Molecular Weight515.79 g/mol
Exact Mass513.99
IUPAC Name3-(chloroamino)-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride
SMILESCn1nc2c(C(=O)NCc3ccc(F)c(Cl)c3)ncnc2c1NCl.O=C(Cl)c1ccsc1
InChIInChI=1S/C14H11Cl2FN6O.C5H3ClOS/c1-23-13(21-16)11-10(22-23)12(20-6-19-11)14(24)18-5-7-2-3-9(17)8(15)4-7;6-5(7)4-1-2-8-3-4/h2-4,6,21H,5H2,1H3,(H,18,24);1-3H
InChIKeySVQSUZRBNDEQNM-UHFFFAOYSA-N
XLogP4.78
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.79
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]carbamic acid
CID 143347030
3-(chloroamino)-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride
CID 158015491
4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]methyl]benzoic acid
CID 59461864
3-[(3-chloro-4-fluorobenzoyl)amino]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 91195152
tert-butyl N-[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]carbamate
CID 91042089
6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrimidine-4-carboxylic acid
CID 25003192
5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-6-(methylamino)pyridine-3-carboxamide
CID 62531418
3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride
CID 161174840
methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoate
CID 70947798
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 20824244
3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride
CID 161045231
N-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclohexylmethylamino)-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 91477788

Frequently Asked Questions

What is the IUPAC name of 3-(chloroamino)-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride?
The IUPAC name of 3-(chloroamino)-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride (CID 160950216) is 3-(chloroamino)-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride.
What is the SMILES notation for 3-(chloroamino)-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride?
The canonical SMILES for 3-(chloroamino)-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride is Cn1nc2c(C(=O)NCc3ccc(F)c(Cl)c3)ncnc2c1NCl.O=C(Cl)c1ccsc1.
What is the InChIKey of 3-(chloroamino)-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride?
The InChIKey is SVQSUZRBNDEQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2FN6O.C5H3ClOS/c1-23-13(21-16)11-10(22-23)12(20-6-19-11)14(24)18-5-7-2-3-9(17)8(15)4-7;6-5(7)4-1-2-8-3-4/h2-4,6,21H,5H2,1H3,(H,18,24);1-3H.
What are the key properties of 3-(chloroamino)-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride?
3-(chloroamino)-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride has a molecular weight of 515.79 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloroamino)-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride is sourced from PubChem (CID 160950216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).