[(1S)-1-[4-(4-nitro-1-phenylpyrazol-5-yl)-2-pyridinyl]but-3-enyl] carbamate

C19H17N5O4 — CID 174999615

IUPAC[(1S)-1-[4-(4-nitro-1-phenylpyrazol-5-yl)-2-pyridinyl]but-3-enyl] carbamate
SMILESC=CC[C@H](OC(N)=O)c1cc(-c2c([N+](=O)[O-])cnn2-c2ccccc2)ccn1
InChIInChI=1S/C19H17N5O4/c1-2-6-17(28-19(20)25)15-11-13(9-10-21-15)18-16(24(26)27)12-22-23(18)14-7-4-3-5-8-14/h2-5,7-12,17H,1,6H2,(H2,20,25)/t17-/m0/s1
InChIKeyXHGIGYZKCOXOIJ-KRWDZBQOSA-N
MW379.38 g/mol
LogP3.56
Rot. Bonds7

About [(1S)-1-[4-(4-nitro-1-phenylpyrazol-5-yl)-2-pyridinyl]but-3-enyl] carbamate

[(1S)-1-[4-(4-nitro-1-phenylpyrazol-5-yl)-2-pyridinyl]but-3-enyl] carbamate (PubChem CID 174999615) has the molecular formula C19H17N5O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is [(1S)-1-[4-(4-nitro-1-phenylpyrazol-5-yl)-2-pyridinyl]but-3-enyl] carbamate.

Molecular Properties

Compound Name[(1S)-1-[4-(4-nitro-1-phenylpyrazol-5-yl)-2-pyridinyl]but-3-enyl] carbamate
PubChem CID174999615
Molecular FormulaC19H17N5O4
Molecular Weight379.38 g/mol
Exact Mass379.13
IUPAC Name[(1S)-1-[4-(4-nitro-1-phenylpyrazol-5-yl)-2-pyridinyl]but-3-enyl] carbamate
SMILESC=CC[C@H](OC(N)=O)c1cc(-c2c([N+](=O)[O-])cnn2-c2ccccc2)ccn1
InChIInChI=1S/C19H17N5O4/c1-2-6-17(28-19(20)25)15-11-13(9-10-21-15)18-16(24(26)27)12-22-23(18)14-7-4-3-5-8-14/h2-5,7-12,17H,1,6H2,(H2,20,25)/t17-/m0/s1
InChIKeyXHGIGYZKCOXOIJ-KRWDZBQOSA-N
XLogP3.56
TPSA126.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-(4-nitro-1-phenylpyrazol-5-yl)-2-pyridinyl]but-3-enyl] carbamate?
The IUPAC name of [(1S)-1-[4-(4-nitro-1-phenylpyrazol-5-yl)-2-pyridinyl]but-3-enyl] carbamate (CID 174999615) is [(1S)-1-[4-(4-nitro-1-phenylpyrazol-5-yl)-2-pyridinyl]but-3-enyl] carbamate.
What is the SMILES notation for [(1S)-1-[4-(4-nitro-1-phenylpyrazol-5-yl)-2-pyridinyl]but-3-enyl] carbamate?
The canonical SMILES for [(1S)-1-[4-(4-nitro-1-phenylpyrazol-5-yl)-2-pyridinyl]but-3-enyl] carbamate is C=CC[C@H](OC(N)=O)c1cc(-c2c([N+](=O)[O-])cnn2-c2ccccc2)ccn1.
What is the InChIKey of [(1S)-1-[4-(4-nitro-1-phenylpyrazol-5-yl)-2-pyridinyl]but-3-enyl] carbamate?
The InChIKey is XHGIGYZKCOXOIJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H17N5O4/c1-2-6-17(28-19(20)25)15-11-13(9-10-21-15)18-16(24(26)27)12-22-23(18)14-7-4-3-5-8-14/h2-5,7-12,17H,1,6H2,(H2,20,25)/t17-/m0/s1.
What are the key properties of [(1S)-1-[4-(4-nitro-1-phenylpyrazol-5-yl)-2-pyridinyl]but-3-enyl] carbamate?
[(1S)-1-[4-(4-nitro-1-phenylpyrazol-5-yl)-2-pyridinyl]but-3-enyl] carbamate has a molecular weight of 379.38 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-(4-nitro-1-phenylpyrazol-5-yl)-2-pyridinyl]but-3-enyl] carbamate is sourced from PubChem (CID 174999615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).