3-[3-[2-[(1S)-1-hydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]-1H-benzimidazol-2-one

C18H21N5O3 — CID 99998541

IUPAC3-[3-[2-[(1S)-1-hydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]-1H-benzimidazol-2-one
SMILESC[C@H](O)c1cc2n(n1)CCN(C(=O)CCn1c(=O)[nH]c3ccccc31)C2
InChIInChI=1S/C18H21N5O3/c1-12(24)15-10-13-11-21(8-9-23(13)20-15)17(25)6-7-22-16-5-3-2-4-14(16)19-18(22)26/h2-5,10,12,24H,6-9,11H2,1H3,(H,19,26)/t12-/m0/s1
InChIKeyMZVCTBCMIKTOCK-LBPRGKRZSA-N
MW355.40 g/mol
LogP1.01
Rot. Bonds4

About 3-[3-[2-[(1S)-1-hydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]-1H-benzimidazol-2-one

3-[3-[2-[(1S)-1-hydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]-1H-benzimidazol-2-one (PubChem CID 99998541) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 3-[3-[2-[(1S)-1-hydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-[2-[(1S)-1-hydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]-1H-benzimidazol-2-one
PubChem CID99998541
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name3-[3-[2-[(1S)-1-hydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]-1H-benzimidazol-2-one
SMILESC[C@H](O)c1cc2n(n1)CCN(C(=O)CCn1c(=O)[nH]c3ccccc31)C2
InChIInChI=1S/C18H21N5O3/c1-12(24)15-10-13-11-21(8-9-23(13)20-15)17(25)6-7-22-16-5-3-2-4-14(16)19-18(22)26/h2-5,10,12,24H,6-9,11H2,1H3,(H,19,26)/t12-/m0/s1
InChIKeyMZVCTBCMIKTOCK-LBPRGKRZSA-N
XLogP1.01
TPSA96.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(1S)-1-hydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-[2-[(1S)-1-hydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]-1H-benzimidazol-2-one (CID 99998541) is 3-[3-[2-[(1S)-1-hydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-[2-[(1S)-1-hydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-[2-[(1S)-1-hydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]-1H-benzimidazol-2-one is C[C@H](O)c1cc2n(n1)CCN(C(=O)CCn1c(=O)[nH]c3ccccc31)C2.
What is the InChIKey of 3-[3-[2-[(1S)-1-hydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]-1H-benzimidazol-2-one?
The InChIKey is MZVCTBCMIKTOCK-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-12(24)15-10-13-11-21(8-9-23(13)20-15)17(25)6-7-22-16-5-3-2-4-14(16)19-18(22)26/h2-5,10,12,24H,6-9,11H2,1H3,(H,19,26)/t12-/m0/s1.
What are the key properties of 3-[3-[2-[(1S)-1-hydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]-1H-benzimidazol-2-one?
3-[3-[2-[(1S)-1-hydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]-1H-benzimidazol-2-one has a molecular weight of 355.40 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[(1S)-1-hydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 99998541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).