N-[3-(4-bromopyrazol-1-yl)propyl]-3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

C16H18BrClF3N5O — CID 4769670

IUPACN-[3-(4-bromopyrazol-1-yl)propyl]-3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESO=C(CCn1nc(C(F)(F)F)c(Cl)c1C1CC1)NCCCn1cc(Br)cn1
InChIInChI=1S/C16H18BrClF3N5O/c17-11-8-23-25(9-11)6-1-5-22-12(27)4-7-26-14(10-2-3-10)13(18)15(24-26)16(19,20)21/h8-10H,1-7H2,(H,22,27)
InChIKeyOBMNVRCRVSJKBB-UHFFFAOYSA-N
MW468.71 g/mol
LogP3.99
Rot. Bonds8

About N-[3-(4-bromopyrazol-1-yl)propyl]-3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

N-[3-(4-bromopyrazol-1-yl)propyl]-3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (PubChem CID 4769670) has the molecular formula C16H18BrClF3N5O and a molecular weight of 468.71 g/mol. Its IUPAC name is N-[3-(4-bromopyrazol-1-yl)propyl]-3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.

Molecular Properties

Compound NameN-[3-(4-bromopyrazol-1-yl)propyl]-3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
PubChem CID4769670
Molecular FormulaC16H18BrClF3N5O
Molecular Weight468.71 g/mol
Exact Mass467.03
IUPAC NameN-[3-(4-bromopyrazol-1-yl)propyl]-3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESO=C(CCn1nc(C(F)(F)F)c(Cl)c1C1CC1)NCCCn1cc(Br)cn1
InChIInChI=1S/C16H18BrClF3N5O/c17-11-8-23-25(9-11)6-1-5-22-12(27)4-7-26-14(10-2-3-10)13(18)15(24-26)16(19,20)21/h8-10H,1-7H2,(H,22,27)
InChIKeyOBMNVRCRVSJKBB-UHFFFAOYSA-N
XLogP3.99
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.71
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromopyrazol-1-yl)propyl]-3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The IUPAC name of N-[3-(4-bromopyrazol-1-yl)propyl]-3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (CID 4769670) is N-[3-(4-bromopyrazol-1-yl)propyl]-3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.
What is the SMILES notation for N-[3-(4-bromopyrazol-1-yl)propyl]-3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The canonical SMILES for N-[3-(4-bromopyrazol-1-yl)propyl]-3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is O=C(CCn1nc(C(F)(F)F)c(Cl)c1C1CC1)NCCCn1cc(Br)cn1.
What is the InChIKey of N-[3-(4-bromopyrazol-1-yl)propyl]-3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The InChIKey is OBMNVRCRVSJKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClF3N5O/c17-11-8-23-25(9-11)6-1-5-22-12(27)4-7-26-14(10-2-3-10)13(18)15(24-26)16(19,20)21/h8-10H,1-7H2,(H,22,27).
What are the key properties of N-[3-(4-bromopyrazol-1-yl)propyl]-3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
N-[3-(4-bromopyrazol-1-yl)propyl]-3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide has a molecular weight of 468.71 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromopyrazol-1-yl)propyl]-3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is sourced from PubChem (CID 4769670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).