Nvs-bet-1

Name: Nvs-bet-1 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₂H₂₁ClN₄O₂ — CID 86294693

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC(4R)-4-(4-chlorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one

SMILESCc1nn(C2CC2)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O

InChIInChI=1S/C22H21ClN4O2/c1-12-10-17(11-25(3)21(12)28)26-19(14-4-6-15(23)7-5-14)18-13(2)24-27(16-8-9-16)20(18)22(26)29/h4-7,10-11,16,19H,8-9H2,1-3H3/t19-/m1/s1

InChIKeyPXGREUPWZAUELV-LJQANCHMSA-N

MW408.89 g/mol

LogP3.94

Rot. Bonds3

About Nvs-bet-1

Nvs-bet-1 (PubChem CID 86294693) has the molecular formula C₂₂H₂₁ClN₄O₂ and a molecular weight of 408.89 g/mol. Its IUPAC name is (4R)-4-(4-chlorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name	Nvs-bet-1
PubChem CID	86294693
Molecular Formula	C₂₂H₂₁ClN₄O₂
Molecular Weight	408.89 g/mol
Exact Mass	408.14
IUPAC Name	(4R)-4-(4-chlorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILES	Cc1nn(C2CC2)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O
InChI	InChI=1S/C22H21ClN4O2/c1-12-10-17(11-25(3)21(12)28)26-19(14-4-6-15(23)7-5-14)18-13(2)24-27(16-8-9-16)20(18)22(26)29/h4-7,10-11,16,19H,8-9H2,1-3H3/t19-/m1/s1
InChIKey	PXGREUPWZAUELV-LJQANCHMSA-N
XLogP	3.94
TPSA	60.13 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.89
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Nvs-bet-1?

The IUPAC name of Nvs-bet-1 (CID 86294693) is (4R)-4-(4-chlorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for Nvs-bet-1?

The canonical SMILES for Nvs-bet-1 is Cc1nn(C2CC2)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O.

What is the InChIKey of Nvs-bet-1?

The InChIKey is PXGREUPWZAUELV-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c1-12-10-17(11-25(3)21(12)28)26-19(14-4-6-15(23)7-5-14)18-13(2)24-27(16-8-9-16)20(18)22(26)29/h4-7,10-11,16,19H,8-9H2,1-3H3/t19-/m1/s1.

What are the key properties of Nvs-bet-1?

Nvs-bet-1 has a molecular weight of 408.89 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Nvs-bet-1 is sourced from PubChem (CID 86294693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 86294693 — identifiers, structure, computed properties (public domain)

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