2-[3-chloro-4-(1-pyrazin-2-ylethoxy)pyrazolo[1,5-a]pyridin-6-yl]-3,6-dimethyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine;prop-2-enal

C25H28ClN7O2 — CID 178130563

IUPAC2-[3-chloro-4-(1-pyrazin-2-ylethoxy)pyrazolo[1,5-a]pyridin-6-yl]-3,6-dimethyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine;prop-2-enal
SMILESC=CC=O.Cc1c(-c2cc(OC(C)c3cnccn3)c3c(Cl)cnn3c2)nn2c1CCN(C)CC2
InChIInChI=1S/C22H24ClN7O.C3H4O/c1-14-19-4-7-28(3)8-9-29(19)27-21(14)16-10-20(22-17(23)11-26-30(22)13-16)31-15(2)18-12-24-5-6-25-18;1-2-3-4/h5-6,10-13,15H,4,7-9H2,1-3H3;2-3H,1H2
InChIKeyYRZAAYIOPDDZLT-UHFFFAOYSA-N
MW494.00 g/mol
LogP3.95
Rot. Bonds5

About 2-[3-chloro-4-(1-pyrazin-2-ylethoxy)pyrazolo[1,5-a]pyridin-6-yl]-3,6-dimethyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine;prop-2-enal

2-[3-chloro-4-(1-pyrazin-2-ylethoxy)pyrazolo[1,5-a]pyridin-6-yl]-3,6-dimethyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine;prop-2-enal (PubChem CID 178130563) has the molecular formula C25H28ClN7O2 and a molecular weight of 494.00 g/mol. Its IUPAC name is 2-[3-chloro-4-(1-pyrazin-2-ylethoxy)pyrazolo[1,5-a]pyridin-6-yl]-3,6-dimethyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine;prop-2-enal.

Molecular Properties

Compound Name2-[3-chloro-4-(1-pyrazin-2-ylethoxy)pyrazolo[1,5-a]pyridin-6-yl]-3,6-dimethyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine;prop-2-enal
PubChem CID178130563
Molecular FormulaC25H28ClN7O2
Molecular Weight494.00 g/mol
Exact Mass493.20
IUPAC Name2-[3-chloro-4-(1-pyrazin-2-ylethoxy)pyrazolo[1,5-a]pyridin-6-yl]-3,6-dimethyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine;prop-2-enal
SMILESC=CC=O.Cc1c(-c2cc(OC(C)c3cnccn3)c3c(Cl)cnn3c2)nn2c1CCN(C)CC2
InChIInChI=1S/C22H24ClN7O.C3H4O/c1-14-19-4-7-28(3)8-9-29(19)27-21(14)16-10-20(22-17(23)11-26-30(22)13-16)31-15(2)18-12-24-5-6-25-18;1-2-3-4/h5-6,10-13,15H,4,7-9H2,1-3H3;2-3H,1H2
InChIKeyYRZAAYIOPDDZLT-UHFFFAOYSA-N
XLogP3.95
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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CID 164920690

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(1-pyrazin-2-ylethoxy)pyrazolo[1,5-a]pyridin-6-yl]-3,6-dimethyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine;prop-2-enal?
The IUPAC name of 2-[3-chloro-4-(1-pyrazin-2-ylethoxy)pyrazolo[1,5-a]pyridin-6-yl]-3,6-dimethyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine;prop-2-enal (CID 178130563) is 2-[3-chloro-4-(1-pyrazin-2-ylethoxy)pyrazolo[1,5-a]pyridin-6-yl]-3,6-dimethyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine;prop-2-enal.
What is the SMILES notation for 2-[3-chloro-4-(1-pyrazin-2-ylethoxy)pyrazolo[1,5-a]pyridin-6-yl]-3,6-dimethyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine;prop-2-enal?
The canonical SMILES for 2-[3-chloro-4-(1-pyrazin-2-ylethoxy)pyrazolo[1,5-a]pyridin-6-yl]-3,6-dimethyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine;prop-2-enal is C=CC=O.Cc1c(-c2cc(OC(C)c3cnccn3)c3c(Cl)cnn3c2)nn2c1CCN(C)CC2.
What is the InChIKey of 2-[3-chloro-4-(1-pyrazin-2-ylethoxy)pyrazolo[1,5-a]pyridin-6-yl]-3,6-dimethyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine;prop-2-enal?
The InChIKey is YRZAAYIOPDDZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O.C3H4O/c1-14-19-4-7-28(3)8-9-29(19)27-21(14)16-10-20(22-17(23)11-26-30(22)13-16)31-15(2)18-12-24-5-6-25-18;1-2-3-4/h5-6,10-13,15H,4,7-9H2,1-3H3;2-3H,1H2.
What are the key properties of 2-[3-chloro-4-(1-pyrazin-2-ylethoxy)pyrazolo[1,5-a]pyridin-6-yl]-3,6-dimethyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine;prop-2-enal?
2-[3-chloro-4-(1-pyrazin-2-ylethoxy)pyrazolo[1,5-a]pyridin-6-yl]-3,6-dimethyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine;prop-2-enal has a molecular weight of 494.00 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(1-pyrazin-2-ylethoxy)pyrazolo[1,5-a]pyridin-6-yl]-3,6-dimethyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine;prop-2-enal is sourced from PubChem (CID 178130563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).