6-methyl-2-(2-methylpyrazol-3-yl)-5-(1-piperazin-1-ylethyl)-1-propan-2-ylindolizine-7-carboxylic acid

C23H31N5O2 — CID 138733520

IUPAC6-methyl-2-(2-methylpyrazol-3-yl)-5-(1-piperazin-1-ylethyl)-1-propan-2-ylindolizine-7-carboxylic acid
SMILESCc1c(C(=O)O)cc2c(C(C)C)c(-c3ccnn3C)cn2c1C(C)N1CCNCC1
InChIInChI=1S/C23H31N5O2/c1-14(2)21-18(19-6-7-25-26(19)5)13-28-20(21)12-17(23(29)30)15(3)22(28)16(4)27-10-8-24-9-11-27/h6-7,12-14,16,24H,8-11H2,1-5H3,(H,29,30)
InChIKeyIRRPOIQDKOKXCC-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.44
Rot. Bonds5

About 6-methyl-2-(2-methylpyrazol-3-yl)-5-(1-piperazin-1-ylethyl)-1-propan-2-ylindolizine-7-carboxylic acid

6-methyl-2-(2-methylpyrazol-3-yl)-5-(1-piperazin-1-ylethyl)-1-propan-2-ylindolizine-7-carboxylic acid (PubChem CID 138733520) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 6-methyl-2-(2-methylpyrazol-3-yl)-5-(1-piperazin-1-ylethyl)-1-propan-2-ylindolizine-7-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-(2-methylpyrazol-3-yl)-5-(1-piperazin-1-ylethyl)-1-propan-2-ylindolizine-7-carboxylic acid
PubChem CID138733520
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name6-methyl-2-(2-methylpyrazol-3-yl)-5-(1-piperazin-1-ylethyl)-1-propan-2-ylindolizine-7-carboxylic acid
SMILESCc1c(C(=O)O)cc2c(C(C)C)c(-c3ccnn3C)cn2c1C(C)N1CCNCC1
InChIInChI=1S/C23H31N5O2/c1-14(2)21-18(19-6-7-25-26(19)5)13-28-20(21)12-17(23(29)30)15(3)22(28)16(4)27-10-8-24-9-11-27/h6-7,12-14,16,24H,8-11H2,1-5H3,(H,29,30)
InChIKeyIRRPOIQDKOKXCC-UHFFFAOYSA-N
XLogP3.44
TPSA74.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-3-carbamoylpyrrolo[1,2-b]pyridazin-6-yl]pyridine-3-carboxylic acid
CID 91755106
US10501449, Example 102-I
CID 135390592
5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-2-(1-methylpyrazol-3-yl)indolizine-7-carboxamide
CID 156907531
3-Ethyl-2-(hydroxy-diphenyl-methyl)-pyrazolo[1,5-a]pyridine-5-carboxylic acid (1-ethyl-1H-pyrazol-4-yl)-amide
CID 168678806
3-(1-(Cyclopropylmethyl)-1H-pyrazol-3-yl)indolizine-1-carboxylic acid
CID 118739122
US10301306, Example 172
CID 146012494
5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-2-(2-methylpyrazol-3-yl)indolizine-7-carboxamide
CID 156907559
2-(2-{[(1-ethyl-1H-indazol-3-yl)methyl]amino}pyrimidin-4-yl)isonicotinic acid
CID 70720732
(5S)-1-propyl-5-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 95207286
1-Methyl-5-[4-[3-(piperidine-1-carbonyl)pyrazolo[1,5-a]pyridin-5-yl]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
CID 172472330
2-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 57937093
5-((2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 60171319

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(2-methylpyrazol-3-yl)-5-(1-piperazin-1-ylethyl)-1-propan-2-ylindolizine-7-carboxylic acid?
The IUPAC name of 6-methyl-2-(2-methylpyrazol-3-yl)-5-(1-piperazin-1-ylethyl)-1-propan-2-ylindolizine-7-carboxylic acid (CID 138733520) is 6-methyl-2-(2-methylpyrazol-3-yl)-5-(1-piperazin-1-ylethyl)-1-propan-2-ylindolizine-7-carboxylic acid.
What is the SMILES notation for 6-methyl-2-(2-methylpyrazol-3-yl)-5-(1-piperazin-1-ylethyl)-1-propan-2-ylindolizine-7-carboxylic acid?
The canonical SMILES for 6-methyl-2-(2-methylpyrazol-3-yl)-5-(1-piperazin-1-ylethyl)-1-propan-2-ylindolizine-7-carboxylic acid is Cc1c(C(=O)O)cc2c(C(C)C)c(-c3ccnn3C)cn2c1C(C)N1CCNCC1.
What is the InChIKey of 6-methyl-2-(2-methylpyrazol-3-yl)-5-(1-piperazin-1-ylethyl)-1-propan-2-ylindolizine-7-carboxylic acid?
The InChIKey is IRRPOIQDKOKXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-14(2)21-18(19-6-7-25-26(19)5)13-28-20(21)12-17(23(29)30)15(3)22(28)16(4)27-10-8-24-9-11-27/h6-7,12-14,16,24H,8-11H2,1-5H3,(H,29,30).
What are the key properties of 6-methyl-2-(2-methylpyrazol-3-yl)-5-(1-piperazin-1-ylethyl)-1-propan-2-ylindolizine-7-carboxylic acid?
6-methyl-2-(2-methylpyrazol-3-yl)-5-(1-piperazin-1-ylethyl)-1-propan-2-ylindolizine-7-carboxylic acid has a molecular weight of 409.53 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(2-methylpyrazol-3-yl)-5-(1-piperazin-1-ylethyl)-1-propan-2-ylindolizine-7-carboxylic acid is sourced from PubChem (CID 138733520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).