CID 162381194

C14H19BrN5O3Si — CID 162381194

IUPAC—
SMILESC=CC(=O)N1C[C@@]([Si])(n2nc(Br)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C14H19BrN5O3Si/c1-4-9(21)19-7-14(24,5-8(19)6-23-3)20-13(17-2)10(12(16)22)11(15)18-20/h4,8,17H,1,5-7H2,2-3H3,(H2,16,22)/t8-,14-/m1/s1
InChIKeyKWHFNRSQTUTIQP-XLKFXECMSA-N
MW413.33 g/mol
LogP0.04
Rot. Bonds6

About CID 162381194

CID 162381194 (PubChem CID 162381194) has the molecular formula C14H19BrN5O3Si and a molecular weight of 413.33 g/mol.

Molecular Properties

Compound NameCID 162381194
PubChem CID162381194
Molecular FormulaC14H19BrN5O3Si
Molecular Weight413.33 g/mol
Exact Mass412.04
IUPAC Name—
SMILESC=CC(=O)N1C[C@@]([Si])(n2nc(Br)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C14H19BrN5O3Si/c1-4-9(21)19-7-14(24,5-8(19)6-23-3)20-13(17-2)10(12(16)22)11(15)18-20/h4,8,17H,1,5-7H2,2-3H3,(H2,16,22)/t8-,14-/m1/s1
InChIKeyKWHFNRSQTUTIQP-XLKFXECMSA-N
XLogP0.04
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 50.04
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'}

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Related Compounds

5-amino-3-bromo-1-[(5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380871
5-amino-3-bromo-1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 164034136
3-bromo-5-(2-methoxyethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380647
CID 162380654
CID 162380654
3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380808
tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(2-methoxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162380845
5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162380912
3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162380922
tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(2-hydroxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162380991
3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381120
3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;dihydrochloride
CID 162381127
CID 162381137
CID 162381137

Frequently Asked Questions

What is the IUPAC name of CID 162381194?
The IUPAC name of CID 162381194 (CID 162381194) is not available.
What is the SMILES notation for CID 162381194?
The canonical SMILES for CID 162381194 is C=CC(=O)N1C[C@@]([Si])(n2nc(Br)c(C(N)=O)c2NC)C[C@@H]1COC.
What is the InChIKey of CID 162381194?
The InChIKey is KWHFNRSQTUTIQP-XLKFXECMSA-N. The full InChI is InChI=1S/C14H19BrN5O3Si/c1-4-9(21)19-7-14(24,5-8(19)6-23-3)20-13(17-2)10(12(16)22)11(15)18-20/h4,8,17H,1,5-7H2,2-3H3,(H2,16,22)/t8-,14-/m1/s1.
What are the key properties of CID 162381194?
CID 162381194 has a molecular weight of 413.33 g/mol, XLogP of 0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162381194 is sourced from PubChem (CID 162381194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).