trans-(1R,2R)-2-[4-[3-(1,3-dimethylpyrazol-4-yl)propanoylamino]phenyl]cyclopropane-1-carboxylic acid

C18H21N3O3 — CID 154806159

IUPACtrans-(1R,2R)-2-[4-[3-(1,3-dimethylpyrazol-4-yl)propanoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1nn(C)cc1CCC(=O)Nc1ccc([C@@H]2C[C@H]2C(=O)O)cc1
InChIInChI=1S/C18H21N3O3/c1-11-13(10-21(2)20-11)5-8-17(22)19-14-6-3-12(4-7-14)15-9-16(15)18(23)24/h3-4,6-7,10,15-16H,5,8-9H2,1-2H3,(H,19,22)(H,23,24)/t15-,16+/m0/s1
InChIKeyRMLQOBXHRSKUON-JKSUJKDBSA-N
MW327.38 g/mol
LogP2.49
Rot. Bonds6

About trans-(1R,2R)-2-[4-[3-(1,3-dimethylpyrazol-4-yl)propanoylamino]phenyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[4-[3-(1,3-dimethylpyrazol-4-yl)propanoylamino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 154806159) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[3-(1,3-dimethylpyrazol-4-yl)propanoylamino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[3-(1,3-dimethylpyrazol-4-yl)propanoylamino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID154806159
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Nametrans-(1R,2R)-2-[4-[3-(1,3-dimethylpyrazol-4-yl)propanoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1nn(C)cc1CCC(=O)Nc1ccc([C@@H]2C[C@H]2C(=O)O)cc1
InChIInChI=1S/C18H21N3O3/c1-11-13(10-21(2)20-11)5-8-17(22)19-14-6-3-12(4-7-14)15-9-16(15)18(23)24/h3-4,6-7,10,15-16H,5,8-9H2,1-2H3,(H,19,22)(H,23,24)/t15-,16+/m0/s1
InChIKeyRMLQOBXHRSKUON-JKSUJKDBSA-N
XLogP2.49
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[3-(1,3-dimethylpyrazol-4-yl)propanoylamino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-[3-(1,3-dimethylpyrazol-4-yl)propanoylamino]phenyl]cyclopropane-1-carboxylic acid (CID 154806159) is trans-(1R,2R)-2-[4-[3-(1,3-dimethylpyrazol-4-yl)propanoylamino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-[3-(1,3-dimethylpyrazol-4-yl)propanoylamino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-[3-(1,3-dimethylpyrazol-4-yl)propanoylamino]phenyl]cyclopropane-1-carboxylic acid is Cc1nn(C)cc1CCC(=O)Nc1ccc([C@@H]2C[C@H]2C(=O)O)cc1.
What is the InChIKey of trans-(1R,2R)-2-[4-[3-(1,3-dimethylpyrazol-4-yl)propanoylamino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is RMLQOBXHRSKUON-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-11-13(10-21(2)20-11)5-8-17(22)19-14-6-3-12(4-7-14)15-9-16(15)18(23)24/h3-4,6-7,10,15-16H,5,8-9H2,1-2H3,(H,19,22)(H,23,24)/t15-,16+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[4-[3-(1,3-dimethylpyrazol-4-yl)propanoylamino]phenyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[4-[3-(1,3-dimethylpyrazol-4-yl)propanoylamino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[3-(1,3-dimethylpyrazol-4-yl)propanoylamino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 154806159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).