[(3R)-3-(diethylamino)pyrrolidin-1-yl]-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazol-4-yl]methanone

C25H30N6O — CID 26350679

IUPAC[(3R)-3-(diethylamino)pyrrolidin-1-yl]-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazol-4-yl]methanone
SMILESCCN(CC)[C@@H]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CC4)c2C)C1
InChIInChI=1S/C25H30N6O/c1-4-29(5-2)20-12-13-30(16-20)24(32)22-15-27-31(17(22)3)25-26-14-19-11-10-18-8-6-7-9-21(18)23(19)28-25/h6-9,14-15,20H,4-5,10-13,16H2,1-3H3/t20-/m1/s1
InChIKeyASTCAJVHGLJQCC-HXUWFJFHSA-N
MW430.56 g/mol
LogP3.29
Rot. Bonds5

About [(3R)-3-(diethylamino)pyrrolidin-1-yl]-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazol-4-yl]methanone

[(3R)-3-(diethylamino)pyrrolidin-1-yl]-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazol-4-yl]methanone (PubChem CID 26350679) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is [(3R)-3-(diethylamino)pyrrolidin-1-yl]-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-(diethylamino)pyrrolidin-1-yl]-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazol-4-yl]methanone
PubChem CID26350679
Molecular FormulaC25H30N6O
Molecular Weight430.56 g/mol
Exact Mass430.25
IUPAC Name[(3R)-3-(diethylamino)pyrrolidin-1-yl]-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazol-4-yl]methanone
SMILESCCN(CC)[C@@H]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CC4)c2C)C1
InChIInChI=1S/C25H30N6O/c1-4-29(5-2)20-12-13-30(16-20)24(32)22-15-27-31(17(22)3)25-26-14-19-11-10-18-8-6-7-9-21(18)23(19)28-25/h6-9,14-15,20H,4-5,10-13,16H2,1-3H3/t20-/m1/s1
InChIKeyASTCAJVHGLJQCC-HXUWFJFHSA-N
XLogP3.29
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazol-4-yl]-[(3R)-3-(diethylamino)pyrrolidin-1-yl]methanone
CID 42378655
[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazol-4-yl]-[(3S)-3-(diethylamino)pyrrolidin-1-yl]methanone
CID 42274068
[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazol-4-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 26361627
(3S)-1-[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazole-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide
CID 26363333
[1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-5-methylpyrazol-4-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 42452093
[3-(diethylamino)pyrrolidin-1-yl]-[1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methylpyrazol-4-yl]methanone
CID 45228837
1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-N,5-dimethylpyrazole-4-carboxamide
CID 42359578
[5-cyclopropyl-1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)pyrazol-4-yl]-piperidin-1-ylmethanone
CID 42441952
1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-(1,4-dioxan-2-ylmethyl)-N,5-dimethylpyrazole-4-carboxamide
CID 45243476
[5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 26400570
[3-(diethylamino)pyrrolidin-1-yl]-[5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]methanone
CID 45240739
[5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl]-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 45182383

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(diethylamino)pyrrolidin-1-yl]-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazol-4-yl]methanone?
The IUPAC name of [(3R)-3-(diethylamino)pyrrolidin-1-yl]-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazol-4-yl]methanone (CID 26350679) is [(3R)-3-(diethylamino)pyrrolidin-1-yl]-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazol-4-yl]methanone.
What is the SMILES notation for [(3R)-3-(diethylamino)pyrrolidin-1-yl]-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazol-4-yl]methanone?
The canonical SMILES for [(3R)-3-(diethylamino)pyrrolidin-1-yl]-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazol-4-yl]methanone is CCN(CC)[C@@H]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CC4)c2C)C1.
What is the InChIKey of [(3R)-3-(diethylamino)pyrrolidin-1-yl]-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazol-4-yl]methanone?
The InChIKey is ASTCAJVHGLJQCC-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H30N6O/c1-4-29(5-2)20-12-13-30(16-20)24(32)22-15-27-31(17(22)3)25-26-14-19-11-10-18-8-6-7-9-21(18)23(19)28-25/h6-9,14-15,20H,4-5,10-13,16H2,1-3H3/t20-/m1/s1.
What are the key properties of [(3R)-3-(diethylamino)pyrrolidin-1-yl]-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazol-4-yl]methanone?
[(3R)-3-(diethylamino)pyrrolidin-1-yl]-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazol-4-yl]methanone has a molecular weight of 430.56 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(diethylamino)pyrrolidin-1-yl]-[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazol-4-yl]methanone is sourced from PubChem (CID 26350679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).