2-chloro-4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxylic acid

C10H8ClF2N5O2 — CID 177241736

IUPAC2-chloro-4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(Cl)nc1Nc1cnn(CC(F)F)c1
InChIInChI=1S/C10H8ClF2N5O2/c11-10-14-2-6(9(19)20)8(17-10)16-5-1-15-18(3-5)4-7(12)13/h1-3,7H,4H2,(H,19,20)(H,14,16,17)
InChIKeyBZQPYGJABGMEIJ-UHFFFAOYSA-N
MW303.66 g/mol
LogP2.03
Rot. Bonds5

About 2-chloro-4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxylic acid

2-chloro-4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxylic acid (PubChem CID 177241736) has the molecular formula C10H8ClF2N5O2 and a molecular weight of 303.66 g/mol. Its IUPAC name is 2-chloro-4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-chloro-4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxylic acid
PubChem CID177241736
Molecular FormulaC10H8ClF2N5O2
Molecular Weight303.66 g/mol
Exact Mass303.03
IUPAC Name2-chloro-4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(Cl)nc1Nc1cnn(CC(F)F)c1
InChIInChI=1S/C10H8ClF2N5O2/c11-10-14-2-6(9(19)20)8(17-10)16-5-1-15-18(3-5)4-7(12)13/h1-3,7H,4H2,(H,19,20)(H,14,16,17)
InChIKeyBZQPYGJABGMEIJ-UHFFFAOYSA-N
XLogP2.03
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.66
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(Pyrazin-2-yl)-1H-pyrazole-4-carboxylic acid
CID 57688424
US11344549, Example 10
CID 138495215
1-(6-Trifluoromethyl-pyrazin-2-yl)-1H-pyrazole-4-carboxylic acid
CID 71087246
Ethyl 2-chloro-4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxylate
CID 177241738
Ethyl 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 177241802
4-[[1-(2,2-Difluoroethyl)pyrazol-4-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 177241822
6-Aminopyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 83670768
5-[4-(Trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxylic acid
CID 64267844
6-[4-(Trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxylic acid
CID 66457263
2-[4-(Trifluoromethyl)pyrazol-1-yl]pyrimidine-5-carboxylic acid
CID 84805932
4-[4-(Trifluoromethyl)pyrazol-1-yl]pyrimidine-5-carboxylic acid
CID 114213803
2-Methyl-2-[4-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrazol-1-yl]propanoic acid
CID 132397907

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-chloro-4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxylic acid (CID 177241736) is 2-chloro-4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-chloro-4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-chloro-4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(Cl)nc1Nc1cnn(CC(F)F)c1.
What is the InChIKey of 2-chloro-4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxylic acid?
The InChIKey is BZQPYGJABGMEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF2N5O2/c11-10-14-2-6(9(19)20)8(17-10)16-5-1-15-18(3-5)4-7(12)13/h1-3,7H,4H2,(H,19,20)(H,14,16,17).
What are the key properties of 2-chloro-4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxylic acid?
2-chloro-4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxylic acid has a molecular weight of 303.66 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 177241736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).