[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]carbamic acid

C15H12ClFN6O3 — CID 143347030

IUPAC[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]carbamic acid
SMILESCn1nc2c(C(=O)NCc3ccc(F)c(Cl)c3)ncnc2c1NC(=O)O
InChIInChI=1S/C15H12ClFN6O3/c1-23-13(21-15(25)26)11-10(22-23)12(20-6-19-11)14(24)18-5-7-2-3-9(17)8(16)4-7/h2-4,6,21H,5H2,1H3,(H,18,24)(H,25,26)
InChIKeyMPNFUZWCNUQUJZ-UHFFFAOYSA-N
MW378.75 g/mol
LogP2.18
Rot. Bonds4

About [7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]carbamic acid

[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]carbamic acid (PubChem CID 143347030) has the molecular formula C15H12ClFN6O3 and a molecular weight of 378.75 g/mol. Its IUPAC name is [7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]carbamic acid
PubChem CID143347030
Molecular FormulaC15H12ClFN6O3
Molecular Weight378.75 g/mol
Exact Mass378.06
IUPAC Name[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]carbamic acid
SMILESCn1nc2c(C(=O)NCc3ccc(F)c(Cl)c3)ncnc2c1NC(=O)O
InChIInChI=1S/C15H12ClFN6O3/c1-23-13(21-15(25)26)11-10(22-23)12(20-6-19-11)14(24)18-5-7-2-3-9(17)8(16)4-7/h2-4,6,21H,5H2,1H3,(H,18,24)(H,25,26)
InChIKeyMPNFUZWCNUQUJZ-UHFFFAOYSA-N
XLogP2.18
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.75
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(chloroamino)-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride
CID 160950216
6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrimidine-4-carboxylic acid
CID 25003192
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
4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]methyl]benzoic acid
CID 59461864
tert-butyl N-[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]carbamate
CID 91042089
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-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 20824244
N-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclohexylmethylamino)-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 91477788
N-[(3-chloro-4-fluorophenyl)methyl]-4-ethylbenzamide
CID 71822306
N-[(3-chloro-4-fluorophenyl)methyl]benzamide
CID 62721837
N-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide
CID 70780811
N-[(3-chloro-4-fluorophenyl)methyl]-3-[[2-(3-methoxyphenyl)acetyl]amino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 91404511

Frequently Asked Questions

What is the IUPAC name of [7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]carbamic acid?
The IUPAC name of [7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]carbamic acid (CID 143347030) is [7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]carbamic acid.
What is the SMILES notation for [7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]carbamic acid?
The canonical SMILES for [7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]carbamic acid is Cn1nc2c(C(=O)NCc3ccc(F)c(Cl)c3)ncnc2c1NC(=O)O.
What is the InChIKey of [7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]carbamic acid?
The InChIKey is MPNFUZWCNUQUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN6O3/c1-23-13(21-15(25)26)11-10(22-23)12(20-6-19-11)14(24)18-5-7-2-3-9(17)8(16)4-7/h2-4,6,21H,5H2,1H3,(H,18,24)(H,25,26).
What are the key properties of [7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]carbamic acid?
[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]carbamic acid has a molecular weight of 378.75 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]carbamic acid is sourced from PubChem (CID 143347030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).