2-[(4S)-1-[2-(1-methylpyrazol-4-yl)acetyl]azepan-4-yl]acetic acid

C14H21N3O3 — CID 129489196

IUPAC2-[(4S)-1-[2-(1-methylpyrazol-4-yl)acetyl]azepan-4-yl]acetic acid
SMILESCn1cc(CC(=O)N2CCC[C@H](CC(=O)O)CC2)cn1
InChIInChI=1S/C14H21N3O3/c1-16-10-12(9-15-16)7-13(18)17-5-2-3-11(4-6-17)8-14(19)20/h9-11H,2-8H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyHKUWJFUSWTWONI-NSHDSACASA-N
MW279.34 g/mol
LogP1.07
Rot. Bonds4

About 2-[(4S)-1-[2-(1-methylpyrazol-4-yl)acetyl]azepan-4-yl]acetic acid

2-[(4S)-1-[2-(1-methylpyrazol-4-yl)acetyl]azepan-4-yl]acetic acid (PubChem CID 129489196) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[(4S)-1-[2-(1-methylpyrazol-4-yl)acetyl]azepan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-1-[2-(1-methylpyrazol-4-yl)acetyl]azepan-4-yl]acetic acid
PubChem CID129489196
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-[(4S)-1-[2-(1-methylpyrazol-4-yl)acetyl]azepan-4-yl]acetic acid
SMILESCn1cc(CC(=O)N2CCC[C@H](CC(=O)O)CC2)cn1
InChIInChI=1S/C14H21N3O3/c1-16-10-12(9-15-16)7-13(18)17-5-2-3-11(4-6-17)8-14(19)20/h9-11H,2-8H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyHKUWJFUSWTWONI-NSHDSACASA-N
XLogP1.07
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-4-yl]acetic acid
CID 119178287
2-[1-(2-phenylacetyl)piperidin-4-yl]acetic acid
CID 28997512
2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-3-yl]acetic acid
CID 76954162
2-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]acetic acid
CID 55105621
2-[1-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]piperidin-4-yl]acetic acid
CID 119178784
2-[1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-yl]acetic acid
CID 64616119
2-[(4S)-1-(5-methylpyrazine-2-carbonyl)azepan-4-yl]acetic acid
CID 129489418
2-[1-(5-methylpyrazine-2-carbonyl)azepan-4-yl]acetic acid
CID 120950013
cyclopropyl-[(3S)-3-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]methanone
CID 97319161
2-[8-[2-(1-methylpyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 103004897
1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone
CID 124595842
2-[1-[2-(2-hydroxyphenyl)acetyl]piperidin-4-yl]acetic acid
CID 80741468

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1-[2-(1-methylpyrazol-4-yl)acetyl]azepan-4-yl]acetic acid?
The IUPAC name of 2-[(4S)-1-[2-(1-methylpyrazol-4-yl)acetyl]azepan-4-yl]acetic acid (CID 129489196) is 2-[(4S)-1-[2-(1-methylpyrazol-4-yl)acetyl]azepan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-1-[2-(1-methylpyrazol-4-yl)acetyl]azepan-4-yl]acetic acid?
The canonical SMILES for 2-[(4S)-1-[2-(1-methylpyrazol-4-yl)acetyl]azepan-4-yl]acetic acid is Cn1cc(CC(=O)N2CCC[C@H](CC(=O)O)CC2)cn1.
What is the InChIKey of 2-[(4S)-1-[2-(1-methylpyrazol-4-yl)acetyl]azepan-4-yl]acetic acid?
The InChIKey is HKUWJFUSWTWONI-NSHDSACASA-N. The full InChI is InChI=1S/C14H21N3O3/c1-16-10-12(9-15-16)7-13(18)17-5-2-3-11(4-6-17)8-14(19)20/h9-11H,2-8H2,1H3,(H,19,20)/t11-/m0/s1.
What are the key properties of 2-[(4S)-1-[2-(1-methylpyrazol-4-yl)acetyl]azepan-4-yl]acetic acid?
2-[(4S)-1-[2-(1-methylpyrazol-4-yl)acetyl]azepan-4-yl]acetic acid has a molecular weight of 279.34 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-1-[2-(1-methylpyrazol-4-yl)acetyl]azepan-4-yl]acetic acid is sourced from PubChem (CID 129489196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).