N-[(3-chlorophenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]cyclopropanamine

C28H36ClN5 — CID 42690554

IUPACN-[(3-chlorophenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]cyclopropanamine
SMILESCCc1nn(-c2ccccc2)c(N2CCN(CC)CC2)c1CN(Cc1cccc(Cl)c1)C1CC1
InChIInChI=1S/C28H36ClN5/c1-3-27-26(21-33(24-13-14-24)20-22-9-8-10-23(29)19-22)28(32-17-15-31(4-2)16-18-32)34(30-27)25-11-6-5-7-12-25/h5-12,19,24H,3-4,13-18,20-21H2,1-2H3
InChIKeyNKBKMJFLRPRSGI-UHFFFAOYSA-N
MW478.08 g/mol
LogP5.39
Rot. Bonds9

About N-[(3-chlorophenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]cyclopropanamine

N-[(3-chlorophenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]cyclopropanamine (PubChem CID 42690554) has the molecular formula C28H36ClN5 and a molecular weight of 478.08 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]cyclopropanamine
PubChem CID42690554
Molecular FormulaC28H36ClN5
Molecular Weight478.08 g/mol
Exact Mass477.27
IUPAC NameN-[(3-chlorophenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]cyclopropanamine
SMILESCCc1nn(-c2ccccc2)c(N2CCN(CC)CC2)c1CN(Cc1cccc(Cl)c1)C1CC1
InChIInChI=1S/C28H36ClN5/c1-3-27-26(21-33(24-13-14-24)20-22-9-8-10-23(29)19-22)28(32-17-15-31(4-2)16-18-32)34(30-27)25-11-6-5-7-12-25/h5-12,19,24H,3-4,13-18,20-21H2,1-2H3
InChIKeyNKBKMJFLRPRSGI-UHFFFAOYSA-N
XLogP5.39
TPSA27.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.08
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]cyclopropanamine (CID 42690554) is N-[(3-chlorophenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]cyclopropanamine is CCc1nn(-c2ccccc2)c(N2CCN(CC)CC2)c1CN(Cc1cccc(Cl)c1)C1CC1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]cyclopropanamine?
The InChIKey is NKBKMJFLRPRSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN5/c1-3-27-26(21-33(24-13-14-24)20-22-9-8-10-23(29)19-22)28(32-17-15-31(4-2)16-18-32)34(30-27)25-11-6-5-7-12-25/h5-12,19,24H,3-4,13-18,20-21H2,1-2H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]cyclopropanamine?
N-[(3-chlorophenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]cyclopropanamine has a molecular weight of 478.08 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 42690554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).