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

C25H22N6O — CID 42324502

IUPAC5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
SMILESO=C(NCc1ccncc1)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1
InChIInChI=1S/C25H22N6O/c32-24(27-13-16-9-11-26-12-10-16)21-15-29-31(23(21)18-6-7-18)25-28-14-19-8-5-17-3-1-2-4-20(17)22(19)30-25/h1-4,9-12,14-15,18H,5-8,13H2,(H,27,32)
InChIKeyOBKQUEQABDYAOI-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.63
Rot. Bonds5

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

5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide (PubChem CID 42324502) has the molecular formula C25H22N6O and a molecular weight of 422.49 g/mol. Its IUPAC name is 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
PubChem CID42324502
Molecular FormulaC25H22N6O
Molecular Weight422.49 g/mol
Exact Mass422.19
IUPAC Name5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
SMILESO=C(NCc1ccncc1)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1
InChIInChI=1S/C25H22N6O/c32-24(27-13-16-9-11-26-12-10-16)21-15-29-31(23(21)18-6-7-18)25-28-14-19-8-5-17-3-1-2-4-20(17)22(19)30-25/h1-4,9-12,14-15,18H,5-8,13H2,(H,27,32)
InChIKeyOBKQUEQABDYAOI-UHFFFAOYSA-N
XLogP3.63
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide?
The IUPAC name of 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide (CID 42324502) is 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide is O=C(NCc1ccncc1)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1.
What is the InChIKey of 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide?
The InChIKey is OBKQUEQABDYAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O/c32-24(27-13-16-9-11-26-12-10-16)21-15-29-31(23(21)18-6-7-18)25-28-14-19-8-5-17-3-1-2-4-20(17)22(19)30-25/h1-4,9-12,14-15,18H,5-8,13H2,(H,27,32).
What are the key properties of 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide?
5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 42324502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).