5-ethyl-4-N-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]heptane-1,4-diamine

C23H30FN5 — CID 70208700

IUPAC5-ethyl-4-N-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]heptane-1,4-diamine
SMILESCCC(CC)C(CCCN)Nc1n[nH]c(-c2ccc(F)cc2)c1-c1ccncc1
InChIInChI=1S/C23H30FN5/c1-3-16(4-2)20(6-5-13-25)27-23-21(17-11-14-26-15-12-17)22(28-29-23)18-7-9-19(24)10-8-18/h7-12,14-16,20H,3-6,13,25H2,1-2H3,(H2,27,28,29)
InChIKeyMWJSEJOUSHKCPP-UHFFFAOYSA-N
MW395.53 g/mol
LogP5.23
Rot. Bonds10

About 5-ethyl-4-N-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]heptane-1,4-diamine

5-ethyl-4-N-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]heptane-1,4-diamine (PubChem CID 70208700) has the molecular formula C23H30FN5 and a molecular weight of 395.53 g/mol. Its IUPAC name is 5-ethyl-4-N-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]heptane-1,4-diamine.

Molecular Properties

Compound Name5-ethyl-4-N-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]heptane-1,4-diamine
PubChem CID70208700
Molecular FormulaC23H30FN5
Molecular Weight395.53 g/mol
Exact Mass395.25
IUPAC Name5-ethyl-4-N-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]heptane-1,4-diamine
SMILESCCC(CC)C(CCCN)Nc1n[nH]c(-c2ccc(F)cc2)c1-c1ccncc1
InChIInChI=1S/C23H30FN5/c1-3-16(4-2)20(6-5-13-25)27-23-21(17-11-14-26-15-12-17)22(28-29-23)18-7-9-19(24)10-8-18/h7-12,14-16,20H,3-6,13,25H2,1-2H3,(H2,27,28,29)
InChIKeyMWJSEJOUSHKCPP-UHFFFAOYSA-N
XLogP5.23
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.53
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-N-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]heptane-1,4-diamine?
The IUPAC name of 5-ethyl-4-N-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]heptane-1,4-diamine (CID 70208700) is 5-ethyl-4-N-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]heptane-1,4-diamine.
What is the SMILES notation for 5-ethyl-4-N-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]heptane-1,4-diamine?
The canonical SMILES for 5-ethyl-4-N-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]heptane-1,4-diamine is CCC(CC)C(CCCN)Nc1n[nH]c(-c2ccc(F)cc2)c1-c1ccncc1.
What is the InChIKey of 5-ethyl-4-N-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]heptane-1,4-diamine?
The InChIKey is MWJSEJOUSHKCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5/c1-3-16(4-2)20(6-5-13-25)27-23-21(17-11-14-26-15-12-17)22(28-29-23)18-7-9-19(24)10-8-18/h7-12,14-16,20H,3-6,13,25H2,1-2H3,(H2,27,28,29).
What are the key properties of 5-ethyl-4-N-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]heptane-1,4-diamine?
5-ethyl-4-N-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]heptane-1,4-diamine has a molecular weight of 395.53 g/mol, XLogP of 5.23, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-N-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]heptane-1,4-diamine is sourced from PubChem (CID 70208700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).