[5-[6-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]methylcarbamic acid

C22H25N5O2S — CID 69202952

IUPAC[5-[6-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]methylcarbamic acid
SMILESCN1CCN(Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2ccc(CNC(=O)O)s2)CC1
InChIInChI=1S/C22H25N5O2S/c1-26-6-8-27(9-7-26)13-14-2-4-17-15(10-14)11-18-20(17)24-25-21(18)19-5-3-16(30-19)12-23-22(28)29/h2-5,10,23H,6-9,11-13H2,1H3,(H,24,25)(H,28,29)
InChIKeyYAAYGVCSYNQJCV-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.22
Rot. Bonds5

About [5-[6-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]methylcarbamic acid

[5-[6-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]methylcarbamic acid (PubChem CID 69202952) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is [5-[6-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[5-[6-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]methylcarbamic acid
PubChem CID69202952
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name[5-[6-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]methylcarbamic acid
SMILESCN1CCN(Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2ccc(CNC(=O)O)s2)CC1
InChIInChI=1S/C22H25N5O2S/c1-26-6-8-27(9-7-26)13-14-2-4-17-15(10-14)11-18-20(17)24-25-21(18)19-5-3-16(30-19)12-23-22(28)29/h2-5,10,23H,6-9,11-13H2,1H3,(H,24,25)(H,28,29)
InChIKeyYAAYGVCSYNQJCV-UHFFFAOYSA-N
XLogP3.22
TPSA84.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[6-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]methylcarbamic acid?
The IUPAC name of [5-[6-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]methylcarbamic acid (CID 69202952) is [5-[6-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]methylcarbamic acid.
What is the SMILES notation for [5-[6-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]methylcarbamic acid?
The canonical SMILES for [5-[6-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]methylcarbamic acid is CN1CCN(Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2ccc(CNC(=O)O)s2)CC1.
What is the InChIKey of [5-[6-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]methylcarbamic acid?
The InChIKey is YAAYGVCSYNQJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-26-6-8-27(9-7-26)13-14-2-4-17-15(10-14)11-18-20(17)24-25-21(18)19-5-3-16(30-19)12-23-22(28)29/h2-5,10,23H,6-9,11-13H2,1H3,(H,24,25)(H,28,29).
What are the key properties of [5-[6-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]methylcarbamic acid?
[5-[6-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]methylcarbamic acid has a molecular weight of 423.54 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]methylcarbamic acid is sourced from PubChem (CID 69202952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).