N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(thiophen-3-ylmethyl)propan-2-amine

C25H34FN5S — CID 42690378

IUPACN-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(thiophen-3-ylmethyl)propan-2-amine
SMILESCCc1nn(-c2ccc(F)cc2)c(N2CCN(C)CC2)c1CN(Cc1ccsc1)C(C)C
InChIInChI=1S/C25H34FN5S/c1-5-24-23(17-30(19(2)3)16-20-10-15-32-18-20)25(29-13-11-28(4)12-14-29)31(27-24)22-8-6-21(26)7-9-22/h6-10,15,18-19H,5,11-14,16-17H2,1-4H3
InChIKeyGKEGCCZBXCQPFP-UHFFFAOYSA-N
MW455.65 g/mol
LogP4.80
Rot. Bonds8

About N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(thiophen-3-ylmethyl)propan-2-amine

N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(thiophen-3-ylmethyl)propan-2-amine (PubChem CID 42690378) has the molecular formula C25H34FN5S and a molecular weight of 455.65 g/mol. Its IUPAC name is N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(thiophen-3-ylmethyl)propan-2-amine.

Molecular Properties

Compound NameN-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(thiophen-3-ylmethyl)propan-2-amine
PubChem CID42690378
Molecular FormulaC25H34FN5S
Molecular Weight455.65 g/mol
Exact Mass455.25
IUPAC NameN-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(thiophen-3-ylmethyl)propan-2-amine
SMILESCCc1nn(-c2ccc(F)cc2)c(N2CCN(C)CC2)c1CN(Cc1ccsc1)C(C)C
InChIInChI=1S/C25H34FN5S/c1-5-24-23(17-30(19(2)3)16-20-10-15-32-18-20)25(29-13-11-28(4)12-14-29)31(27-24)22-8-6-21(26)7-9-22/h6-10,15,18-19H,5,11-14,16-17H2,1-4H3
InChIKeyGKEGCCZBXCQPFP-UHFFFAOYSA-N
XLogP4.80
TPSA27.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.65
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(thiophen-3-ylmethyl)propan-2-amine?
The IUPAC name of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(thiophen-3-ylmethyl)propan-2-amine (CID 42690378) is N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(thiophen-3-ylmethyl)propan-2-amine.
What is the SMILES notation for N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(thiophen-3-ylmethyl)propan-2-amine?
The canonical SMILES for N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(thiophen-3-ylmethyl)propan-2-amine is CCc1nn(-c2ccc(F)cc2)c(N2CCN(C)CC2)c1CN(Cc1ccsc1)C(C)C.
What is the InChIKey of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(thiophen-3-ylmethyl)propan-2-amine?
The InChIKey is GKEGCCZBXCQPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN5S/c1-5-24-23(17-30(19(2)3)16-20-10-15-32-18-20)25(29-13-11-28(4)12-14-29)31(27-24)22-8-6-21(26)7-9-22/h6-10,15,18-19H,5,11-14,16-17H2,1-4H3.
What are the key properties of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(thiophen-3-ylmethyl)propan-2-amine?
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(thiophen-3-ylmethyl)propan-2-amine has a molecular weight of 455.65 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(thiophen-3-ylmethyl)propan-2-amine is sourced from PubChem (CID 42690378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).