1-[4-[5-[[(2E)-2-ethylidene-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pentyl]amino]-3a,7a-dihydro-1H-indazol-6-yl]piperazin-1-yl]prop-2-en-1-one

C25H32F3N7O — CID 166867881

IUPAC1-[4-[5-[[(2E)-2-ethylidene-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pentyl]amino]-3a,7a-dihydro-1H-indazol-6-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C2=CC3NN=CC3C=C2NC(/C(=C/C)CCC)c2cn[nH]c2C(F)(F)F)CC1
InChIInChI=1S/C25H32F3N7O/c1-4-7-16(5-2)23(18-15-30-33-24(18)25(26,27)28)31-20-12-17-14-29-32-19(17)13-21(20)34-8-10-35(11-9-34)22(36)6-3/h5-6,12-15,17,19,23,31-32H,3-4,7-11H2,1-2H3,(H,30,33)/b16-5+
InChIKeyWMIHEYPHDANCEK-FZSIALSZSA-N
MW503.57 g/mol
LogP3.49
Rot. Bonds8

About 1-[4-[5-[[(2E)-2-ethylidene-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pentyl]amino]-3a,7a-dihydro-1H-indazol-6-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[5-[[(2E)-2-ethylidene-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pentyl]amino]-3a,7a-dihydro-1H-indazol-6-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 166867881) has the molecular formula C25H32F3N7O and a molecular weight of 503.57 g/mol. Its IUPAC name is 1-[4-[5-[[(2E)-2-ethylidene-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pentyl]amino]-3a,7a-dihydro-1H-indazol-6-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[5-[[(2E)-2-ethylidene-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pentyl]amino]-3a,7a-dihydro-1H-indazol-6-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID166867881
Molecular FormulaC25H32F3N7O
Molecular Weight503.57 g/mol
Exact Mass503.26
IUPAC Name1-[4-[5-[[(2E)-2-ethylidene-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pentyl]amino]-3a,7a-dihydro-1H-indazol-6-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C2=CC3NN=CC3C=C2NC(/C(=C/C)CCC)c2cn[nH]c2C(F)(F)F)CC1
InChIInChI=1S/C25H32F3N7O/c1-4-7-16(5-2)23(18-15-30-33-24(18)25(26,27)28)31-20-12-17-14-29-32-19(17)13-21(20)34-8-10-35(11-9-34)22(36)6-3/h5-6,12-15,17,19,23,31-32H,3-4,7-11H2,1-2H3,(H,30,33)/b16-5+
InChIKeyWMIHEYPHDANCEK-FZSIALSZSA-N
XLogP3.49
TPSA88.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[(2E)-2-ethylidene-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pentyl]amino]-3a,7a-dihydro-1H-indazol-6-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[5-[[(2E)-2-ethylidene-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pentyl]amino]-3a,7a-dihydro-1H-indazol-6-yl]piperazin-1-yl]prop-2-en-1-one (CID 166867881) is 1-[4-[5-[[(2E)-2-ethylidene-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pentyl]amino]-3a,7a-dihydro-1H-indazol-6-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[5-[[(2E)-2-ethylidene-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pentyl]amino]-3a,7a-dihydro-1H-indazol-6-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[5-[[(2E)-2-ethylidene-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pentyl]amino]-3a,7a-dihydro-1H-indazol-6-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C2=CC3NN=CC3C=C2NC(/C(=C/C)CCC)c2cn[nH]c2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[5-[[(2E)-2-ethylidene-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pentyl]amino]-3a,7a-dihydro-1H-indazol-6-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is WMIHEYPHDANCEK-FZSIALSZSA-N. The full InChI is InChI=1S/C25H32F3N7O/c1-4-7-16(5-2)23(18-15-30-33-24(18)25(26,27)28)31-20-12-17-14-29-32-19(17)13-21(20)34-8-10-35(11-9-34)22(36)6-3/h5-6,12-15,17,19,23,31-32H,3-4,7-11H2,1-2H3,(H,30,33)/b16-5+.
What are the key properties of 1-[4-[5-[[(2E)-2-ethylidene-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pentyl]amino]-3a,7a-dihydro-1H-indazol-6-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[5-[[(2E)-2-ethylidene-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pentyl]amino]-3a,7a-dihydro-1H-indazol-6-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 503.57 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[[(2E)-2-ethylidene-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pentyl]amino]-3a,7a-dihydro-1H-indazol-6-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166867881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).