CID 162381544

C16H20N5O3Si- — CID 162381544

IUPAC—
SMILESC#Cc1nn([C@@]2([Si-])C[C@H](COC)N(C(=O)C=C)C2)c(NC)c1C(N)=O
InChIInChI=1S/C16H20N5O3Si/c1-5-11-13(14(17)23)15(18-3)21(19-11)16(25)7-10(8-24-4)20(9-16)12(22)6-2/h1,6,10,18H,2,7-9H2,3-4H3,(H2,17,23)/q-1/t10-,16-/m1/s1
InChIKeyQPLSLILKFUVSIQ-QLJPJBMISA-N
MW358.45 g/mol
LogP-0.74
Rot. Bonds6

About CID 162381544

CID 162381544 (PubChem CID 162381544) has the molecular formula C16H20N5O3Si- and a molecular weight of 358.45 g/mol.

Molecular Properties

Compound NameCID 162381544
PubChem CID162381544
Molecular FormulaC16H20N5O3Si-
Molecular Weight358.45 g/mol
Exact Mass358.13
IUPAC Name—
SMILESC#Cc1nn([C@@]2([Si-])C[C@H](COC)N(C(=O)C=C)C2)c(NC)c1C(N)=O
InChIInChI=1S/C16H20N5O3Si/c1-5-11-13(14(17)23)15(18-3)21(19-11)16(25)7-10(8-24-4)20(9-16)12(22)6-2/h1,6,10,18H,2,7-9H2,3-4H3,(H2,17,23)/q-1/t10-,16-/m1/s1
InChIKeyQPLSLILKFUVSIQ-QLJPJBMISA-N
XLogP-0.74
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3S,5R)-5-(1,1-difluoroethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 162380897
CID 162381045
CID 162381045
1-[(3S,5R)-5-(difluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 162381047
3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162381226
3-ethynyl-1-[(3S,5R)-5-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381411
3-ethynyl-1-[(3S,5S)-5-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381629
1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 162381702
CID 162381863
CID 162381863
1-[(3S,5R)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 162381884
3-ethynyl-1-[(5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162380681
3-ethynyl-5-(methylamino)-1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380690
CID 162380704
CID 162380704

Frequently Asked Questions

What is the IUPAC name of CID 162381544?
The IUPAC name of CID 162381544 (CID 162381544) is not available.
What is the SMILES notation for CID 162381544?
The canonical SMILES for CID 162381544 is C#Cc1nn([C@@]2([Si-])C[C@H](COC)N(C(=O)C=C)C2)c(NC)c1C(N)=O.
What is the InChIKey of CID 162381544?
The InChIKey is QPLSLILKFUVSIQ-QLJPJBMISA-N. The full InChI is InChI=1S/C16H20N5O3Si/c1-5-11-13(14(17)23)15(18-3)21(19-11)16(25)7-10(8-24-4)20(9-16)12(22)6-2/h1,6,10,18H,2,7-9H2,3-4H3,(H2,17,23)/q-1/t10-,16-/m1/s1.
What are the key properties of CID 162381544?
CID 162381544 has a molecular weight of 358.45 g/mol, XLogP of -0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162381544 is sourced from PubChem (CID 162381544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).