1-morpholin-4-yl-3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one

C20H27N5O2 — CID 72921641

IUPAC1-morpholin-4-yl-3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one
SMILESO=C(CCc1cc2n(n1)CCCN(Cc1ccncc1)C2)N1CCOCC1
InChIInChI=1S/C20H27N5O2/c26-20(24-10-12-27-13-11-24)3-2-18-14-19-16-23(8-1-9-25(19)22-18)15-17-4-6-21-7-5-17/h4-7,14H,1-3,8-13,15-16H2
InChIKeyCRPKSNQCCGUCPX-UHFFFAOYSA-N
MW369.47 g/mol
LogP1.48
Rot. Bonds5

About 1-morpholin-4-yl-3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one

1-morpholin-4-yl-3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one (PubChem CID 72921641) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-morpholin-4-yl-3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one.

Molecular Properties

Compound Name1-morpholin-4-yl-3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one
PubChem CID72921641
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name1-morpholin-4-yl-3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one
SMILESO=C(CCc1cc2n(n1)CCCN(Cc1ccncc1)C2)N1CCOCC1
InChIInChI=1S/C20H27N5O2/c26-20(24-10-12-27-13-11-24)3-2-18-14-19-16-23(8-1-9-25(19)22-18)15-17-4-6-21-7-5-17/h4-7,14H,1-3,8-13,15-16H2
InChIKeyCRPKSNQCCGUCPX-UHFFFAOYSA-N
XLogP1.48
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one?
The IUPAC name of 1-morpholin-4-yl-3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one (CID 72921641) is 1-morpholin-4-yl-3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one.
What is the SMILES notation for 1-morpholin-4-yl-3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one?
The canonical SMILES for 1-morpholin-4-yl-3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one is O=C(CCc1cc2n(n1)CCCN(Cc1ccncc1)C2)N1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one?
The InChIKey is CRPKSNQCCGUCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c26-20(24-10-12-27-13-11-24)3-2-18-14-19-16-23(8-1-9-25(19)22-18)15-17-4-6-21-7-5-17/h4-7,14H,1-3,8-13,15-16H2.
What are the key properties of 1-morpholin-4-yl-3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one?
1-morpholin-4-yl-3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one has a molecular weight of 369.47 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one is sourced from PubChem (CID 72921641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).