ethane;3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid

C11H15N3O2 — CID 143757787

IUPACethane;3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid
SMILESCC.Cn1cccc1-c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C9H9N3O2.C2H6/c1-12-4-2-3-8(12)6-5-7(9(13)14)11-10-6;1-2/h2-5H,1H3,(H,10,11)(H,13,14);1-2H3
InChIKeyQYQVRAYXZNADNY-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.14
Rot. Bonds2

About ethane;3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid

ethane;3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid (PubChem CID 143757787) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is ethane;3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Nameethane;3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid
PubChem CID143757787
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Nameethane;3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid
SMILESCC.Cn1cccc1-c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C9H9N3O2.C2H6/c1-12-4-2-3-8(12)6-5-7(9(13)14)11-10-6;1-2/h2-5H,1H3,(H,10,11)(H,13,14);1-2H3
InChIKeyQYQVRAYXZNADNY-UHFFFAOYSA-N
XLogP2.14
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]morpholine-2-carboxylic acid
CID 56908982
(2S)-4-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]morpholine-2-carboxylic acid
CID 95892043
[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]-[(2S)-2-(trifluoromethyl)morpholin-4-yl]methanone
CID 97132778
3-(1-methylpyrrol-2-yl)-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide
CID 70755650
[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
CID 70848735
N-(3-benzylsulfanylpropyl)-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
CID 131935860
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
CID 135765594
methyl (E)-4-[[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate
CID 118667842
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
CID 6869478
3-(1-methylpyrrol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 5345439
N-[1-(furan-2-yl)ethylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
CID 761751
3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid;ethane
CID 143798874

Frequently Asked Questions

What is the IUPAC name of ethane;3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of ethane;3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid (CID 143757787) is ethane;3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for ethane;3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for ethane;3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid is CC.Cn1cccc1-c1cc(C(=O)O)[nH]n1.
What is the InChIKey of ethane;3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is QYQVRAYXZNADNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2.C2H6/c1-12-4-2-3-8(12)6-5-7(9(13)14)11-10-6;1-2/h2-5H,1H3,(H,10,11)(H,13,14);1-2H3.
What are the key properties of ethane;3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid?
ethane;3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 221.26 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 143757787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).