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

C25H27N5O3 — CID 45165605

IUPAC5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(1,4-dioxan-2-ylmethyl)-N-methylpyrazole-4-carboxamide
SMILESCN(CC1COCCO1)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1
InChIInChI=1S/C25H27N5O3/c1-29(14-19-15-32-10-11-33-19)24(31)21-13-27-30(23(21)17-7-8-17)25-26-12-18-9-6-16-4-2-3-5-20(16)22(18)28-25/h2-5,12-13,17,19H,6-11,14-15H2,1H3
InChIKeyNPEUQMOVNMVUFK-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.79
Rot. Bonds5

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

5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(1,4-dioxan-2-ylmethyl)-N-methylpyrazole-4-carboxamide (PubChem CID 45165605) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(1,4-dioxan-2-ylmethyl)-N-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(1,4-dioxan-2-ylmethyl)-N-methylpyrazole-4-carboxamide
PubChem CID45165605
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(1,4-dioxan-2-ylmethyl)-N-methylpyrazole-4-carboxamide
SMILESCN(CC1COCCO1)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1
InChIInChI=1S/C25H27N5O3/c1-29(14-19-15-32-10-11-33-19)24(31)21-13-27-30(23(21)17-7-8-17)25-26-12-18-9-6-16-4-2-3-5-20(16)22(18)28-25/h2-5,12-13,17,19H,6-11,14-15H2,1H3
InChIKeyNPEUQMOVNMVUFK-UHFFFAOYSA-N
XLogP2.79
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.79
H-Bond Donors ≤ 50
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-(1,4-dioxan-2-ylmethyl)-N-methylpyrazole-4-carboxamide?
The IUPAC name of 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(1,4-dioxan-2-ylmethyl)-N-methylpyrazole-4-carboxamide (CID 45165605) is 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(1,4-dioxan-2-ylmethyl)-N-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(1,4-dioxan-2-ylmethyl)-N-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(1,4-dioxan-2-ylmethyl)-N-methylpyrazole-4-carboxamide is CN(CC1COCCO1)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1.
What is the InChIKey of 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(1,4-dioxan-2-ylmethyl)-N-methylpyrazole-4-carboxamide?
The InChIKey is NPEUQMOVNMVUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-29(14-19-15-32-10-11-33-19)24(31)21-13-27-30(23(21)17-7-8-17)25-26-12-18-9-6-16-4-2-3-5-20(16)22(18)28-25/h2-5,12-13,17,19H,6-11,14-15H2,1H3.
What are the key properties of 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(1,4-dioxan-2-ylmethyl)-N-methylpyrazole-4-carboxamide?
5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(1,4-dioxan-2-ylmethyl)-N-methylpyrazole-4-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 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-(1,4-dioxan-2-ylmethyl)-N-methylpyrazole-4-carboxamide is sourced from PubChem (CID 45165605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).