6-(4-fluorophenyl)-2-methoxy-7-[(E)-N-[1-[[(2S)-1-methoxypropan-2-yl]amino]ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one

C23H29FN4O3 — CID 142875763

IUPAC6-(4-fluorophenyl)-2-methoxy-7-[(E)-N-[1-[[(2S)-1-methoxypropan-2-yl]amino]ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
SMILESC=C(/N=C(\C=C/C)c1c(-c2ccc(F)cc2)c(=O)n2n1CC(OC)C2)N[C@@H](C)COC
InChIInChI=1S/C23H29FN4O3/c1-6-7-20(26-16(3)25-15(2)14-30-4)22-21(17-8-10-18(24)11-9-17)23(29)28-13-19(31-5)12-27(22)28/h6-11,15,19,25H,3,12-14H2,1-2,4-5H3/b7-6-,26-20+/t15-,19?/m0/s1
InChIKeyYTZJQTCXFKWVIP-IZSNNQGTSA-N
MW428.51 g/mol
LogP2.95
Rot. Bonds9

About 6-(4-fluorophenyl)-2-methoxy-7-[(E)-N-[1-[[(2S)-1-methoxypropan-2-yl]amino]ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one

6-(4-fluorophenyl)-2-methoxy-7-[(E)-N-[1-[[(2S)-1-methoxypropan-2-yl]amino]ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one (PubChem CID 142875763) has the molecular formula C23H29FN4O3 and a molecular weight of 428.51 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-methoxy-7-[(E)-N-[1-[[(2S)-1-methoxypropan-2-yl]amino]ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2-methoxy-7-[(E)-N-[1-[[(2S)-1-methoxypropan-2-yl]amino]ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
PubChem CID142875763
Molecular FormulaC23H29FN4O3
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC Name6-(4-fluorophenyl)-2-methoxy-7-[(E)-N-[1-[[(2S)-1-methoxypropan-2-yl]amino]ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
SMILESC=C(/N=C(\C=C/C)c1c(-c2ccc(F)cc2)c(=O)n2n1CC(OC)C2)N[C@@H](C)COC
InChIInChI=1S/C23H29FN4O3/c1-6-7-20(26-16(3)25-15(2)14-30-4)22-21(17-8-10-18(24)11-9-17)23(29)28-13-19(31-5)12-27(22)28/h6-11,15,19,25H,3,12-14H2,1-2,4-5H3/b7-6-,26-20+/t15-,19?/m0/s1
InChIKeyYTZJQTCXFKWVIP-IZSNNQGTSA-N
XLogP2.95
TPSA69.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-2-methoxy-7-[(E)-N-[1-[[(2S)-1-methoxypropan-2-yl]amino]ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
The IUPAC name of 6-(4-fluorophenyl)-2-methoxy-7-[(E)-N-[1-[[(2S)-1-methoxypropan-2-yl]amino]ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one (CID 142875763) is 6-(4-fluorophenyl)-2-methoxy-7-[(E)-N-[1-[[(2S)-1-methoxypropan-2-yl]amino]ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one.
What is the SMILES notation for 6-(4-fluorophenyl)-2-methoxy-7-[(E)-N-[1-[[(2S)-1-methoxypropan-2-yl]amino]ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
The canonical SMILES for 6-(4-fluorophenyl)-2-methoxy-7-[(E)-N-[1-[[(2S)-1-methoxypropan-2-yl]amino]ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one is C=C(/N=C(\C=C/C)c1c(-c2ccc(F)cc2)c(=O)n2n1CC(OC)C2)N[C@@H](C)COC.
What is the InChIKey of 6-(4-fluorophenyl)-2-methoxy-7-[(E)-N-[1-[[(2S)-1-methoxypropan-2-yl]amino]ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
The InChIKey is YTZJQTCXFKWVIP-IZSNNQGTSA-N. The full InChI is InChI=1S/C23H29FN4O3/c1-6-7-20(26-16(3)25-15(2)14-30-4)22-21(17-8-10-18(24)11-9-17)23(29)28-13-19(31-5)12-27(22)28/h6-11,15,19,25H,3,12-14H2,1-2,4-5H3/b7-6-,26-20+/t15-,19?/m0/s1.
What are the key properties of 6-(4-fluorophenyl)-2-methoxy-7-[(E)-N-[1-[[(2S)-1-methoxypropan-2-yl]amino]ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
6-(4-fluorophenyl)-2-methoxy-7-[(E)-N-[1-[[(2S)-1-methoxypropan-2-yl]amino]ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one has a molecular weight of 428.51 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2-methoxy-7-[(E)-N-[1-[[(2S)-1-methoxypropan-2-yl]amino]ethenyl]-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one is sourced from PubChem (CID 142875763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).