cis-(1R,2S)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]cyclopentane-1-carboxylic acid

C17H21N3O3 — CID 97234023

IUPACcis-(1R,2S)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]cyclopentane-1-carboxylic acid
SMILESCC1=NN(c2ccc(C(=O)N[C@H]3CCC[C@H]3C(=O)O)cc2)CC1
InChIInChI=1S/C17H21N3O3/c1-11-9-10-20(19-11)13-7-5-12(6-8-13)16(21)18-15-4-2-3-14(15)17(22)23/h5-8,14-15H,2-4,9-10H2,1H3,(H,18,21)(H,22,23)/t14-,15+/m1/s1
InChIKeyXMCXUVLBQZHSRX-CABCVRRESA-N
MW315.37 g/mol
LogP2.26
Rot. Bonds4

About cis-(1R,2S)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]cyclopentane-1-carboxylic acid

cis-(1R,2S)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 97234023) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]cyclopentane-1-carboxylic acid
PubChem CID97234023
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Namecis-(1R,2S)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]cyclopentane-1-carboxylic acid
SMILESCC1=NN(c2ccc(C(=O)N[C@H]3CCC[C@H]3C(=O)O)cc2)CC1
InChIInChI=1S/C17H21N3O3/c1-11-9-10-20(19-11)13-7-5-12(6-8-13)16(21)18-15-4-2-3-14(15)17(22)23/h5-8,14-15H,2-4,9-10H2,1H3,(H,18,21)(H,22,23)/t14-,15+/m1/s1
InChIKeyXMCXUVLBQZHSRX-CABCVRRESA-N
XLogP2.26
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]cyclopentane-1-carboxylic acid (CID 97234023) is cis-(1R,2S)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]cyclopentane-1-carboxylic acid is CC1=NN(c2ccc(C(=O)N[C@H]3CCC[C@H]3C(=O)O)cc2)CC1.
What is the InChIKey of cis-(1R,2S)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is XMCXUVLBQZHSRX-CABCVRRESA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11-9-10-20(19-11)13-7-5-12(6-8-13)16(21)18-15-4-2-3-14(15)17(22)23/h5-8,14-15H,2-4,9-10H2,1H3,(H,18,21)(H,22,23)/t14-,15+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,2S)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 97234023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).