N-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-pyridinyl]methyl]propan-1-amine

C14H19ClN4 — CID 62295333

IUPACN-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1ccnc(-n2nc(C)c(Cl)c2C)c1
InChIInChI=1S/C14H19ClN4/c1-4-6-16-9-12-5-7-17-13(8-12)19-11(3)14(15)10(2)18-19/h5,7-8,16H,4,6,9H2,1-3H3
InChIKeyPJDMXQQGDUORBR-UHFFFAOYSA-N
MW278.79 g/mol
LogP3.04
Rot. Bonds5

About N-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-pyridinyl]methyl]propan-1-amine

N-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-pyridinyl]methyl]propan-1-amine (PubChem CID 62295333) has the molecular formula C14H19ClN4 and a molecular weight of 278.79 g/mol. Its IUPAC name is N-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-pyridinyl]methyl]propan-1-amine
PubChem CID62295333
Molecular FormulaC14H19ClN4
Molecular Weight278.79 g/mol
Exact Mass278.13
IUPAC NameN-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1ccnc(-n2nc(C)c(Cl)c2C)c1
InChIInChI=1S/C14H19ClN4/c1-4-6-16-9-12-5-7-17-13(8-12)19-11(3)14(15)10(2)18-19/h5,7-8,16H,4,6,9H2,1-3H3
InChIKeyPJDMXQQGDUORBR-UHFFFAOYSA-N
XLogP3.04
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.79
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-pyridinyl]methyl]propan-1-amine (CID 62295333) is N-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-pyridinyl]methyl]propan-1-amine is CCCNCc1ccnc(-n2nc(C)c(Cl)c2C)c1.
What is the InChIKey of N-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-pyridinyl]methyl]propan-1-amine?
The InChIKey is PJDMXQQGDUORBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4/c1-4-6-16-9-12-5-7-17-13(8-12)19-11(3)14(15)10(2)18-19/h5,7-8,16H,4,6,9H2,1-3H3.
What are the key properties of N-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-pyridinyl]methyl]propan-1-amine?
N-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-pyridinyl]methyl]propan-1-amine has a molecular weight of 278.79 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-4-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 62295333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).