1-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazole-4-carboxylic acid

C16H13ClFN5O2 — CID 87234948

IUPAC1-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazole-4-carboxylic acid
SMILESC[C@H](Nc1nc(Cl)cc(-n2cc(C(=O)O)cn2)n1)c1ccc(F)cc1
InChIInChI=1S/C16H13ClFN5O2/c1-9(10-2-4-12(18)5-3-10)20-16-21-13(17)6-14(22-16)23-8-11(7-19-23)15(24)25/h2-9H,1H3,(H,24,25)(H,20,21,22)/t9-/m0/s1
InChIKeyGKIFCNOUBDTPSH-VIFPVBQESA-N
MW361.76 g/mol
LogP3.33
Rot. Bonds5

About 1-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazole-4-carboxylic acid

1-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazole-4-carboxylic acid (PubChem CID 87234948) has the molecular formula C16H13ClFN5O2 and a molecular weight of 361.76 g/mol. Its IUPAC name is 1-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazole-4-carboxylic acid
PubChem CID87234948
Molecular FormulaC16H13ClFN5O2
Molecular Weight361.76 g/mol
Exact Mass361.07
IUPAC Name1-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazole-4-carboxylic acid
SMILESC[C@H](Nc1nc(Cl)cc(-n2cc(C(=O)O)cn2)n1)c1ccc(F)cc1
InChIInChI=1S/C16H13ClFN5O2/c1-9(10-2-4-12(18)5-3-10)20-16-21-13(17)6-14(22-16)23-8-11(7-19-23)15(24)25/h2-9H,1H3,(H,24,25)(H,20,21,22)/t9-/m0/s1
InChIKeyGKIFCNOUBDTPSH-VIFPVBQESA-N
XLogP3.33
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.76
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazole-4-carboxylic acid (CID 87234948) is 1-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazole-4-carboxylic acid is C[C@H](Nc1nc(Cl)cc(-n2cc(C(=O)O)cn2)n1)c1ccc(F)cc1.
What is the InChIKey of 1-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazole-4-carboxylic acid?
The InChIKey is GKIFCNOUBDTPSH-VIFPVBQESA-N. The full InChI is InChI=1S/C16H13ClFN5O2/c1-9(10-2-4-12(18)5-3-10)20-16-21-13(17)6-14(22-16)23-8-11(7-19-23)15(24)25/h2-9H,1H3,(H,24,25)(H,20,21,22)/t9-/m0/s1.
What are the key properties of 1-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazole-4-carboxylic acid?
1-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazole-4-carboxylic acid has a molecular weight of 361.76 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 87234948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).