ethyl 1-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylate

C25H27N5O3 — CID 45166503

IUPACethyl 1-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CC4)c2C)C1
InChIInChI=1S/C25H27N5O3/c1-3-33-24(32)19-8-6-12-29(15-19)23(31)21-14-27-30(16(21)2)25-26-13-18-11-10-17-7-4-5-9-20(17)22(18)28-25/h4-5,7,9,13-14,19H,3,6,8,10-12,15H2,1-2H3
InChIKeyIXCYMQCLCFTHCE-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.15
Rot. Bonds4

About ethyl 1-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylate

ethyl 1-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylate (PubChem CID 45166503) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is ethyl 1-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylate
PubChem CID45166503
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Nameethyl 1-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CC4)c2C)C1
InChIInChI=1S/C25H27N5O3/c1-3-33-24(32)19-8-6-12-29(15-19)23(31)21-14-27-30(16(21)2)25-26-13-18-11-10-17-7-4-5-9-20(17)22(18)28-25/h4-5,7,9,13-14,19H,3,6,8,10-12,15H2,1-2H3
InChIKeyIXCYMQCLCFTHCE-UHFFFAOYSA-N
XLogP3.15
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylate with MolForge

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Related Compounds

Ethyl 1-{[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}-3-piperidinecarboxylate
CID 2980779
5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[2-(4-morpholinyl)ethyl]-1H-pyrazole-4-carboxamide
CID 29170802
1-(oxan-4-yl)-6-[(2-pyrimidin-5-ylphenyl)methyl]-5H-pyrazolo[4,5-c]pyridin-4-one
CID 136057603
5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(3-morpholin-4-ylpropyl)pyrazole-4-carboxamide
CID 29259188
1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-[3-(4-pyridinyl)propyl]-1H-pyrazole-4-carboxamide
CID 42364398
methyl (2S)-1-[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate
CID 42417532
5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-methyl-N-(5-quinolinylmethyl)-1H-pyrazole-4-carboxamide
CID 42420398
1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)pyrazole-4-carboxamide
CID 28783975
5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[2-methyl-2-(4-morpholinyl)propyl]-1H-pyrazole-4-carboxamide
CID 29183182
5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
CID 42324502
1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-(2-pyridin-3-ylethyl)pyrazole-4-carboxamide
CID 42340426
5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
CID 42340937

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylate (CID 45166503) is ethyl 1-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CC4)c2C)C1.
What is the InChIKey of ethyl 1-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is IXCYMQCLCFTHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-3-33-24(32)19-8-6-12-29(15-19)23(31)21-14-27-30(16(21)2)25-26-13-18-11-10-17-7-4-5-9-20(17)22(18)28-25/h4-5,7,9,13-14,19H,3,6,8,10-12,15H2,1-2H3.
What are the key properties of ethyl 1-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylate?
ethyl 1-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 45166503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).