4-[[[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]amino]methyl]-1H-pyrazole-5-carbaldehyde

C14H16F3N5O — CID 162600705

IUPAC4-[[[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]amino]methyl]-1H-pyrazole-5-carbaldehyde
SMILESC[C@H](CNCc1cn[nH]c1C=O)Nc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C14H16F3N5O/c1-9(4-18-5-10-6-20-22-12(10)8-23)21-13-3-2-11(7-19-13)14(15,16)17/h2-3,6-9,18H,4-5H2,1H3,(H,19,21)(H,20,22)/t9-/m1/s1
InChIKeyDHRZXRMNSBPFJA-SECBINFHSA-N
MW327.31 g/mol
LogP2.23
Rot. Bonds7

About 4-[[[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]amino]methyl]-1H-pyrazole-5-carbaldehyde

4-[[[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]amino]methyl]-1H-pyrazole-5-carbaldehyde (PubChem CID 162600705) has the molecular formula C14H16F3N5O and a molecular weight of 327.31 g/mol. Its IUPAC name is 4-[[[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]amino]methyl]-1H-pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name4-[[[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]amino]methyl]-1H-pyrazole-5-carbaldehyde
PubChem CID162600705
Molecular FormulaC14H16F3N5O
Molecular Weight327.31 g/mol
Exact Mass327.13
IUPAC Name4-[[[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]amino]methyl]-1H-pyrazole-5-carbaldehyde
SMILESC[C@H](CNCc1cn[nH]c1C=O)Nc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C14H16F3N5O/c1-9(4-18-5-10-6-20-22-12(10)8-23)21-13-3-2-11(7-19-13)14(15,16)17/h2-3,6-9,18H,4-5H2,1H3,(H,19,21)(H,20,22)/t9-/m1/s1
InChIKeyDHRZXRMNSBPFJA-SECBINFHSA-N
XLogP2.23
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]amino]methyl]-1H-pyrazole-5-carbaldehyde?
The IUPAC name of 4-[[[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]amino]methyl]-1H-pyrazole-5-carbaldehyde (CID 162600705) is 4-[[[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]amino]methyl]-1H-pyrazole-5-carbaldehyde.
What is the SMILES notation for 4-[[[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]amino]methyl]-1H-pyrazole-5-carbaldehyde?
The canonical SMILES for 4-[[[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]amino]methyl]-1H-pyrazole-5-carbaldehyde is C[C@H](CNCc1cn[nH]c1C=O)Nc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 4-[[[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]amino]methyl]-1H-pyrazole-5-carbaldehyde?
The InChIKey is DHRZXRMNSBPFJA-SECBINFHSA-N. The full InChI is InChI=1S/C14H16F3N5O/c1-9(4-18-5-10-6-20-22-12(10)8-23)21-13-3-2-11(7-19-13)14(15,16)17/h2-3,6-9,18H,4-5H2,1H3,(H,19,21)(H,20,22)/t9-/m1/s1.
What are the key properties of 4-[[[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]amino]methyl]-1H-pyrazole-5-carbaldehyde?
4-[[[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]amino]methyl]-1H-pyrazole-5-carbaldehyde has a molecular weight of 327.31 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]amino]methyl]-1H-pyrazole-5-carbaldehyde is sourced from PubChem (CID 162600705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).