4-[[4-[bis(2-chloroethyl)amino]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

C19H23Cl2N5O2 — CID 91962735

IUPAC4-[[4-[bis(2-chloroethyl)amino]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C(c1ccc(N(CCCl)CCCl)cc1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C19H23Cl2N5O2/c1-11-15(18(27)24-22-11)17(16-12(2)23-25-19(16)28)13-3-5-14(6-4-13)26(9-7-20)10-8-21/h3-6,17H,7-10H2,1-2H3,(H2,22,24,27)(H2,23,25,28)
InChIKeyOKVNEUAQBGBQKS-UHFFFAOYSA-N
MW424.33 g/mol
LogP2.80
Rot. Bonds8

About 4-[[4-[bis(2-chloroethyl)amino]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

4-[[4-[bis(2-chloroethyl)amino]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 91962735) has the molecular formula C19H23Cl2N5O2 and a molecular weight of 424.33 g/mol. Its IUPAC name is 4-[[4-[bis(2-chloroethyl)amino]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[[4-[bis(2-chloroethyl)amino]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID91962735
Molecular FormulaC19H23Cl2N5O2
Molecular Weight424.33 g/mol
Exact Mass423.12
IUPAC Name4-[[4-[bis(2-chloroethyl)amino]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C(c1ccc(N(CCCl)CCCl)cc1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C19H23Cl2N5O2/c1-11-15(18(27)24-22-11)17(16-12(2)23-25-19(16)28)13-3-5-14(6-4-13)26(9-7-20)10-8-21/h3-6,17H,7-10H2,1-2H3,(H2,22,24,27)(H2,23,25,28)
InChIKeyOKVNEUAQBGBQKS-UHFFFAOYSA-N
XLogP2.80
TPSA100.54 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[bis(2-chloroethyl)amino]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[[4-[bis(2-chloroethyl)amino]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 91962735) is 4-[[4-[bis(2-chloroethyl)amino]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[[4-[bis(2-chloroethyl)amino]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[[4-[bis(2-chloroethyl)amino]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1C(c1ccc(N(CCCl)CCCl)cc1)c1c(C)[nH][nH]c1=O.
What is the InChIKey of 4-[[4-[bis(2-chloroethyl)amino]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is OKVNEUAQBGBQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N5O2/c1-11-15(18(27)24-22-11)17(16-12(2)23-25-19(16)28)13-3-5-14(6-4-13)26(9-7-20)10-8-21/h3-6,17H,7-10H2,1-2H3,(H2,22,24,27)(H2,23,25,28).
What are the key properties of 4-[[4-[bis(2-chloroethyl)amino]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[[4-[bis(2-chloroethyl)amino]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 424.33 g/mol, XLogP of 2.80, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[bis(2-chloroethyl)amino]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 91962735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).