(3R)-3-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]butanoic acid

C17H16ClN5O2 — CID 44591702

IUPAC(3R)-3-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]butanoic acid
SMILESC[C@H](CC(=O)O)Nc1nccc(-c2cn[nH]c2-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H16ClN5O2/c1-10(8-15(24)25)21-17-19-7-6-14(22-17)13-9-20-23-16(13)11-2-4-12(18)5-3-11/h2-7,9-10H,8H2,1H3,(H,20,23)(H,24,25)(H,19,21,22)/t10-/m1/s1
InChIKeyCSAMMUYXHPLXKP-SNVBAGLBSA-N
MW357.80 g/mol
LogP3.46
Rot. Bonds6

About (3R)-3-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]butanoic acid

(3R)-3-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]butanoic acid (PubChem CID 44591702) has the molecular formula C17H16ClN5O2 and a molecular weight of 357.80 g/mol. Its IUPAC name is (3R)-3-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]butanoic acid
PubChem CID44591702
Molecular FormulaC17H16ClN5O2
Molecular Weight357.80 g/mol
Exact Mass357.10
IUPAC Name(3R)-3-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]butanoic acid
SMILESC[C@H](CC(=O)O)Nc1nccc(-c2cn[nH]c2-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H16ClN5O2/c1-10(8-15(24)25)21-17-19-7-6-14(22-17)13-9-20-23-16(13)11-2-4-12(18)5-3-11/h2-7,9-10H,8H2,1H3,(H,20,23)(H,24,25)(H,19,21,22)/t10-/m1/s1
InChIKeyCSAMMUYXHPLXKP-SNVBAGLBSA-N
XLogP3.46
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]butanoic acid?
The IUPAC name of (3R)-3-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]butanoic acid (CID 44591702) is (3R)-3-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]butanoic acid.
What is the SMILES notation for (3R)-3-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]butanoic acid?
The canonical SMILES for (3R)-3-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]butanoic acid is C[C@H](CC(=O)O)Nc1nccc(-c2cn[nH]c2-c2ccc(Cl)cc2)n1.
What is the InChIKey of (3R)-3-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]butanoic acid?
The InChIKey is CSAMMUYXHPLXKP-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H16ClN5O2/c1-10(8-15(24)25)21-17-19-7-6-14(22-17)13-9-20-23-16(13)11-2-4-12(18)5-3-11/h2-7,9-10H,8H2,1H3,(H,20,23)(H,24,25)(H,19,21,22)/t10-/m1/s1.
What are the key properties of (3R)-3-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]butanoic acid?
(3R)-3-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]butanoic acid has a molecular weight of 357.80 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]butanoic acid is sourced from PubChem (CID 44591702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).