1-[[4-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-5-ethyl-3-pyridin-4-ylpyrazol-1-yl]methyl]cyclopropan-1-amine

C30H32N4O — CID 129257826

IUPAC1-[[4-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-5-ethyl-3-pyridin-4-ylpyrazol-1-yl]methyl]cyclopropan-1-amine
SMILESCCc1c(-c2ccc(OCc3ccc(C4CC4)cc3)cc2)c(-c2ccncc2)nn1CC1(N)CC1
InChIInChI=1S/C30H32N4O/c1-2-27-28(29(25-13-17-32-18-14-25)33-34(27)20-30(31)15-16-30)24-9-11-26(12-10-24)35-19-21-3-5-22(6-4-21)23-7-8-23/h3-6,9-14,17-18,23H,2,7-8,15-16,19-20,31H2,1H3
InChIKeyVWMBXHFMRZRAGF-UHFFFAOYSA-N
MW464.61 g/mol
LogP6.12
Rot. Bonds9

About 1-[[4-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-5-ethyl-3-pyridin-4-ylpyrazol-1-yl]methyl]cyclopropan-1-amine

1-[[4-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-5-ethyl-3-pyridin-4-ylpyrazol-1-yl]methyl]cyclopropan-1-amine (PubChem CID 129257826) has the molecular formula C30H32N4O and a molecular weight of 464.61 g/mol. Its IUPAC name is 1-[[4-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-5-ethyl-3-pyridin-4-ylpyrazol-1-yl]methyl]cyclopropan-1-amine.

Molecular Properties

Compound Name1-[[4-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-5-ethyl-3-pyridin-4-ylpyrazol-1-yl]methyl]cyclopropan-1-amine
PubChem CID129257826
Molecular FormulaC30H32N4O
Molecular Weight464.61 g/mol
Exact Mass464.26
IUPAC Name1-[[4-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-5-ethyl-3-pyridin-4-ylpyrazol-1-yl]methyl]cyclopropan-1-amine
SMILESCCc1c(-c2ccc(OCc3ccc(C4CC4)cc3)cc2)c(-c2ccncc2)nn1CC1(N)CC1
InChIInChI=1S/C30H32N4O/c1-2-27-28(29(25-13-17-32-18-14-25)33-34(27)20-30(31)15-16-30)24-9-11-26(12-10-24)35-19-21-3-5-22(6-4-21)23-7-8-23/h3-6,9-14,17-18,23H,2,7-8,15-16,19-20,31H2,1H3
InChIKeyVWMBXHFMRZRAGF-UHFFFAOYSA-N
XLogP6.12
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-5-ethyl-3-pyridin-4-ylpyrazol-1-yl]methyl]cyclopropan-1-amine?
The IUPAC name of 1-[[4-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-5-ethyl-3-pyridin-4-ylpyrazol-1-yl]methyl]cyclopropan-1-amine (CID 129257826) is 1-[[4-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-5-ethyl-3-pyridin-4-ylpyrazol-1-yl]methyl]cyclopropan-1-amine.
What is the SMILES notation for 1-[[4-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-5-ethyl-3-pyridin-4-ylpyrazol-1-yl]methyl]cyclopropan-1-amine?
The canonical SMILES for 1-[[4-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-5-ethyl-3-pyridin-4-ylpyrazol-1-yl]methyl]cyclopropan-1-amine is CCc1c(-c2ccc(OCc3ccc(C4CC4)cc3)cc2)c(-c2ccncc2)nn1CC1(N)CC1.
What is the InChIKey of 1-[[4-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-5-ethyl-3-pyridin-4-ylpyrazol-1-yl]methyl]cyclopropan-1-amine?
The InChIKey is VWMBXHFMRZRAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O/c1-2-27-28(29(25-13-17-32-18-14-25)33-34(27)20-30(31)15-16-30)24-9-11-26(12-10-24)35-19-21-3-5-22(6-4-21)23-7-8-23/h3-6,9-14,17-18,23H,2,7-8,15-16,19-20,31H2,1H3.
What are the key properties of 1-[[4-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-5-ethyl-3-pyridin-4-ylpyrazol-1-yl]methyl]cyclopropan-1-amine?
1-[[4-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-5-ethyl-3-pyridin-4-ylpyrazol-1-yl]methyl]cyclopropan-1-amine has a molecular weight of 464.61 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-5-ethyl-3-pyridin-4-ylpyrazol-1-yl]methyl]cyclopropan-1-amine is sourced from PubChem (CID 129257826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).