1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one

C19H26ClN7O3 — CID 175334149

IUPAC1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](COC2c3cc(Nc4cnn(C)c4)nn3CCN2Cl)[C@@H](OC)C1
InChIInChI=1S/C19H26ClN7O3/c1-4-18(28)25-9-13(16(11-25)29-3)12-30-19-15-7-17(22-14-8-21-24(2)10-14)23-27(15)6-5-26(19)20/h4,7-8,10,13,16,19H,1,5-6,9,11-12H2,2-3H3,(H,22,23)/t13-,16+,19?/m1/s1
InChIKeyLBSLMNJTIBLVEQ-MSJIKYQXSA-N
MW435.92 g/mol
LogP1.50
Rot. Bonds7

About 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one

1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 175334149) has the molecular formula C19H26ClN7O3 and a molecular weight of 435.92 g/mol. Its IUPAC name is 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one
PubChem CID175334149
Molecular FormulaC19H26ClN7O3
Molecular Weight435.92 g/mol
Exact Mass435.18
IUPAC Name1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](COC2c3cc(Nc4cnn(C)c4)nn3CCN2Cl)[C@@H](OC)C1
InChIInChI=1S/C19H26ClN7O3/c1-4-18(28)25-9-13(16(11-25)29-3)12-30-19-15-7-17(22-14-8-21-24(2)10-14)23-27(15)6-5-26(19)20/h4,7-8,10,13,16,19H,1,5-6,9,11-12H2,2-3H3,(H,22,23)/t13-,16+,19?/m1/s1
InChIKeyLBSLMNJTIBLVEQ-MSJIKYQXSA-N
XLogP1.50
TPSA89.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one (CID 175334149) is 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](COC2c3cc(Nc4cnn(C)c4)nn3CCN2Cl)[C@@H](OC)C1.
What is the InChIKey of 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is LBSLMNJTIBLVEQ-MSJIKYQXSA-N. The full InChI is InChI=1S/C19H26ClN7O3/c1-4-18(28)25-9-13(16(11-25)29-3)12-30-19-15-7-17(22-14-8-21-24(2)10-14)23-27(15)6-5-26(19)20/h4,7-8,10,13,16,19H,1,5-6,9,11-12H2,2-3H3,(H,22,23)/t13-,16+,19?/m1/s1.
What are the key properties of 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 435.92 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175334149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).