5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide

C26H31N7O — CID 45242343

IUPAC5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide
SMILESCN1CCN(CCNC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CC4)c2C2CC2)CC1
InChIInChI=1S/C26H31N7O/c1-31-12-14-32(15-13-31)11-10-27-25(34)22-17-29-33(24(22)19-7-8-19)26-28-16-20-9-6-18-4-2-3-5-21(18)23(20)30-26/h2-5,16-17,19H,6-15H2,1H3,(H,27,34)
InChIKeyJCLCBPAHDMYEGZ-UHFFFAOYSA-N
MW457.58 g/mol
LogP2.28
Rot. Bonds6

About 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide

5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide (PubChem CID 45242343) has the molecular formula C26H31N7O and a molecular weight of 457.58 g/mol. Its IUPAC name is 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide
PubChem CID45242343
Molecular FormulaC26H31N7O
Molecular Weight457.58 g/mol
Exact Mass457.26
IUPAC Name5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide
SMILESCN1CCN(CCNC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CC4)c2C2CC2)CC1
InChIInChI=1S/C26H31N7O/c1-31-12-14-32(15-13-31)11-10-27-25(34)22-17-29-33(24(22)19-7-8-19)26-28-16-20-9-6-18-4-2-3-5-21(18)23(20)30-26/h2-5,16-17,19H,6-15H2,1H3,(H,27,34)
InChIKeyJCLCBPAHDMYEGZ-UHFFFAOYSA-N
XLogP2.28
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide?
The IUPAC name of 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide (CID 45242343) is 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide is CN1CCN(CCNC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CC4)c2C2CC2)CC1.
What is the InChIKey of 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide?
The InChIKey is JCLCBPAHDMYEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O/c1-31-12-14-32(15-13-31)11-10-27-25(34)22-17-29-33(24(22)19-7-8-19)26-28-16-20-9-6-18-4-2-3-5-21(18)23(20)30-26/h2-5,16-17,19H,6-15H2,1H3,(H,27,34).
What are the key properties of 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide?
5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide has a molecular weight of 457.58 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 45242343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).